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Volumn 2, Issue , 2016, Pages

Corrigendum: Computational understanding of Li-ion batteries (npj Computational Materials (2016) 2 (16002) DOI: 10.1038/npjcompumats.2016.2);Computational understanding of Li-ion batteries

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTATIONAL METHODS; ELECTRONIC STRUCTURE; IONS; NANOCRYSTALLINE MATERIALS; POTENTIOMETRIC SENSORS; SOLID ELECTROLYTES; THERMODYNAMICS;

EID: 84987705360     PISSN: None     EISSN: 20573960     Source Type: Journal    
DOI: 10.1038/npjcompumats.2016.10     Document Type: Erratum
Times cited : (583)

References (141)
  • 1
    • 0001658455 scopus 로고
    • Electrical energy storage and intercalation chemistry
    • Whittingham, M. S. Electrical energy storage and intercalation chemistry. Science 192, 1126-1127 (1976).
    • (1976) Science , vol.192 , pp. 1126-1127
    • Whittingham, M.S.1
  • 2
    • 48349107867 scopus 로고    scopus 로고
    • Energy storage beyond the horizon: Rechargeable lithium batteries
    • Bruce, P. G. Energy storage beyond the horizon: Rechargeable lithium batteries. Solid State Ionics 179, 752-760 (2008).
    • (2008) Solid State Ionics , vol.179 , pp. 752-760
    • Bruce, P.G.1
  • 3
    • 84873825623 scopus 로고    scopus 로고
    • The Li-ion rechargeable battery: A perspective
    • Goodenough, J. B. &Park, K.-S. The Li-ion rechargeable battery: a perspective. J. Am. Chem. Soc. 135, 1167-1176 (2013).
    • (2013) J. Am. Chem. Soc. , vol.135 , pp. 1167-1176
    • Goodenough, J.B.1    Park, K.-S.2
  • 4
    • 84863114260 scopus 로고    scopus 로고
    • Electrical energy storage for transportation-approaching the limits of, and going beyond, lithium-ion batteries
    • Thackeray, M. M., Wolverton, C. &Isaacs, E. D. Electrical energy storage for transportation-approaching the limits of, and going beyond, lithium-ion batteries. Energy Environ. Sci. 5, 7854 (2012).
    • (2012) Energy Environ. Sci. , vol.5 , pp. 7854
    • Thackeray, M.M.1    Wolverton, C.2    Isaacs, E.D.3
  • 5
    • 41849146772 scopus 로고    scopus 로고
    • Materials challenges facing electrical energy storage
    • Whittingham, M. S. Materials challenges facing electrical energy storage. MRS Bull. 33, 411-419 (2008).
    • (2008) MRS Bull. , vol.33 , pp. 411-419
    • Whittingham, M.S.1
  • 6
    • 81555207951 scopus 로고    scopus 로고
    • Electrical energy storage for the grid: A battery of choices
    • Dunn, B., Kamath, H. &Tarascon, J.-M. Electrical energy storage for the grid: a battery of choices. Science 334, 928-935 (2011).
    • (2011) Science , vol.334 , pp. 928-935
    • Dunn, B.1    Kamath, H.2    Tarascon, J.-M.3
  • 7
    • 76249131385 scopus 로고    scopus 로고
    • Challenges for rechargeable Li batteries
    • Goodenough, J. B. &Kim, Y. Challenges for rechargeable Li batteries. Chem. Mater. 22, 587-603 (2010).
    • (2010) Chem. Mater. , vol.22 , pp. 587-603
    • Goodenough, J.B.1    Kim, Y.2
  • 8
    • 84860385499 scopus 로고    scopus 로고
    • Ti-based compounds as anode materials for Li-ion batteries
    • Zhu, G.-N., Wang, Y.-G. &Xia, Y.-Y. Ti-based compounds as anode materials for Li-ion batteries. Energy Environ. Sci. 5, 6652 (2012).
    • (2012) Energy Environ. Sci. , vol.5 , pp. 6652
    • Zhu, G.-N.1    Wang, Y.-G.2    Xia, Y.-Y.3
  • 9
    • 84884907143 scopus 로고    scopus 로고
    • 25th anniversary article: Understanding the lithiation of silicon and other alloying anodes for lithium-ion batteries
    • McDowell, M. T., Lee, S. W., Nix, W. D. &Cui, Y. 25th anniversary article: understanding the lithiation of silicon and other alloying anodes for lithium-ion batteries. Adv. Mater. 25, 4966-4985 (2013).
    • (2013) Adv. Mater. , vol.25 , pp. 4966-4985
    • McDowell, M.T.1    Lee, S.W.2    Nix, W.D.3    Cui, Y.4
  • 10
    • 84877998601 scopus 로고    scopus 로고
    • Galvanic replacement reactions in metal oxide nanocrystals
    • Oh, M. H. et al. Galvanic replacement reactions in metal oxide nanocrystals. Science 340, 964-968 (2013).
    • (2013) Science , vol.340 , pp. 964-968
    • Oh, M.H.1
  • 11
    • 84916613973 scopus 로고    scopus 로고
    • Electrolytes and Interphases in Li-Ion Batteries and beyond
    • Xu, K. Electrolytes and Interphases in Li-Ion Batteries and Beyond. Chem. Rev. 114, 11503-11618 (2014).
    • (2014) Chem. Rev. , vol.114 , pp. 11503-11618
    • Xu, K.1
  • 12
    • 84855666963 scopus 로고    scopus 로고
    • First principles study of the Li10GeP2S12 lithium super ionic conductor material
    • Mo, Y., Ong, S. P. &Ceder, G. First principles study of the Li10GeP2S12 lithium super ionic conductor material. Chem. Mater. 24, 15-17 (2012).
    • (2012) Chem. Mater. , vol.24 , pp. 15-17
    • Mo, Y.1    Ong, S.P.2    Ceder, G.3
  • 13
    • 84942365540 scopus 로고    scopus 로고
    • Design principles for solid-state lithium superionic conductors
    • Wang, Y. et al. Design principles for solid-state lithium superionic conductors. Nat. Mater. 14, 1026-1031 (2015).
    • (2015) Nat. Mater. , vol.14 , pp. 1026-1031
    • Wang, Y.1
  • 14
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P. &Kohn, W. Inhomogeneous electron gas. Phys. Rev. 136, B864-B871 (1964).
    • (1964) Phys. Rev. , vol.136 , pp. B864-B871
    • Hohenberg, P.1    Kohn, W.2
  • 15
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn, W. &Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 140, A1133-A1138 (1965).
    • (1965) Phys. Rev. , vol.140 , pp. A1133-A1138
    • Kohn, W.1    Sham, L.J.2
  • 17
    • 84875458397 scopus 로고    scopus 로고
    • The high-throughput highway to computational materials design
    • Curtarolo, S. et al. The high-throughput highway to computational materials design. Nat. Mater. 12, 191-201 (2013).
    • (2013) Nat. Mater. , vol.12 , pp. 191-201
    • Curtarolo, S.1
  • 18
    • 84878244615 scopus 로고    scopus 로고
    • Recent advances in first principles computational research of cathode materials for lithium-ion batteries
    • Meng, Y. S. &Arroyo-de Dompablo, M. E. Recent advances in first principles computational research of cathode materials for lithium-ion batteries. Acc. Chem. Res. 46, 1171-1180 (2013).
    • (2013) Acc. Chem. Res. , vol.46 , pp. 1171-1180
    • Meng, Y.S.1    De Dompablo, A.M.E.2
  • 19
    • 84889029209 scopus 로고    scopus 로고
    • Lithium and sodium battery cathode materials: Computational insights into voltage, diffusion and nanostructural properties
    • Islam, M. S. &Fisher, C. A. J. Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties. Chem. Soc. Rev. 43, 185-204 (2014).
    • (2014) Chem. Soc. Rev. , vol.43 , pp. 185-204
    • Islam, M.S.1    Fisher, C.A.J.2
  • 20
    • 77949716083 scopus 로고    scopus 로고
    • First principles studies of disordered lithiated silicon
    • Chevrier, V. L. &Dahn, J. R. First principles studies of disordered lithiated silicon. J. Electrochem. Soc. 157, A392-A398 (2010).
    • (2010) J. Electrochem. Soc. , vol.157 , pp. A392-A398
    • Chevrier, V.L.1    Dahn, J.R.2
  • 21
    • 77951183616 scopus 로고    scopus 로고
    • Lithium diffusion in graphitic carbon
    • Persson, K. et al. Lithium diffusion in graphitic carbon. J. Phys. Chem. Lett. 1, 1176-1180 (2010).
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 1176-1180
    • Persson, K.1
  • 22
    • 84865726793 scopus 로고    scopus 로고
    • First principles simulations of the electrochemical lithiation and delithiation of faceted crystalline silicon
    • Chan, M. K. Y., Wolverton, C. &Greeley, J. P. First principles simulations of the electrochemical lithiation and delithiation of faceted crystalline silicon. J. Am. Chem. Soc. 134, 14362-14374 (2012).
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 14362-14374
    • Chan, M.K.Y.1    Wolverton, C.2    Greeley, J.P.3
  • 23
    • 84875839247 scopus 로고    scopus 로고
    • High-throughput computational screening of new Li-ion battery anode materials
    • Kirklin, S., Meredig, B. &Wolverton, C. High-throughput computational screening of new Li-ion battery anode materials. Adv. Energy Mater. 3, 252-262 (2013).
    • (2013) Adv. Energy Mater. , vol.3 , pp. 252-262
    • Kirklin, S.1    Meredig, B.2    Wolverton, C.3
  • 25
    • 84916943999 scopus 로고    scopus 로고
    • Thermodynamic aspects of cathode coatings for lithium-ion batteries
    • Aykol, M., Kirklin, S. &Wolverton, C. Thermodynamic aspects of cathode coatings for lithium-ion batteries. Adv. Energy Mater. 4, 1400690 (2014).
    • (2014) Adv. Energy Mater. , vol.4 , pp. 1400690
    • Aykol, M.1    Kirklin, S.2    Wolverton, C.3
  • 26
    • 0002292104 scopus 로고
    • Insertion electrodes I: Atomic and electronic structure of the hosts and their insertion compounds
    • (ed. Bruce, P. G.) (Cambridge University Press, Cambridge, UK
    • McKinnon, W. Insertion electrodes I: Atomic and electronic structure of the hosts and their insertion compounds. in Solid State Electrochemistry 163-198 (ed. Bruce, P. G.) (Cambridge University Press, Cambridge, UK, 1994).
    • (1994) Solid State Electrochemistry , pp. 163-198
    • McKinnon, W.1
  • 27
    • 0001325964 scopus 로고    scopus 로고
    • Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
    • Aydinol, M. K., Kohan, A. F., Ceder, G., Cho, K. &Joannopoulos, J. Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides. Phys. Rev. B 56, 1354-1365 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 1354-1365
    • Aydinol, M.K.1    Kohan, A.F.2    Ceder, G.3    Cho, K.4    Joannopoulos, J.5
  • 28
    • 33744596259 scopus 로고
    • Beyond the local-density approximation in calculations of ground-state electronic properties
    • Langreth, D. C. &Mehl, M. J. Beyond the local-density approximation in calculations of ground-state electronic properties. Phys. Rev. B 28, 1809-1834 (1983).
    • (1983) Phys. Rev. B , vol.28 , pp. 1809-1834
    • Langreth, D.C.1    Mehl, M.J.2
  • 29
    • 0031246429 scopus 로고    scopus 로고
    • Ab initio calculation of the intercalation voltage of lithium-transition-metal oxide electrodes for rechargeable batteries
    • Aydinol, M. K., Kohan, A. F. &Ceder, G. Ab initio calculation of the intercalation voltage of lithium-transition-metal oxide electrodes for rechargeable batteries. J. Power Sources 68, 664-668 (1997).
    • (1997) J. Power Sources , vol.68 , pp. 664-668
    • Aydinol, M.K.1    Kohan, A.F.2    Ceder, G.3
  • 30
    • 0031271547 scopus 로고    scopus 로고
    • First-principles prediction of insertion potentials in Li-Mn oxides for secondary Li batteries
    • Aydinol, M. K. &Ceder, G. First-principles prediction of insertion potentials in Li-Mn oxides for secondary Li batteries. J. Electrochem. Soc. 144, 3832 (1997).
    • (1997) J. Electrochem. Soc. , vol.144 , pp. 3832
    • Aydinol, M.K.1    Ceder, G.2
  • 31
    • 0031274658 scopus 로고    scopus 로고
    • Average voltage, energy density, and specific energy of lithium-ion batteries
    • Deiss, E., Wokaun, A., Barras, J. L., Daul, C. &Dufek, P. Average voltage, energy density, and specific energy of lithium-ion batteries. J. Electrochem. Soc. 144, 3877 (1997).
    • (1997) J. Electrochem. Soc. , vol.144 , pp. 3877
    • Deiss, E.1    Wokaun, A.2    Barras, J.L.3    Daul, C.4    Dufek, P.5
  • 32
    • 0032182656 scopus 로고    scopus 로고
    • First-principles prediction of voltages of lithiated oxides for lithium-ion batteries
    • Benco, L., Barras, J.-L., Atanasov, M., Daul, C. A. &Deiss, E. First-principles prediction of voltages of lithiated oxides for lithium-ion batteries. Solid State Ionics 112, 255-259 (1998).
    • (1998) Solid State Ionics , vol.112 , pp. 255-259
    • Benco, L.1    Barras, J.-L.2    Atanasov, M.3    Daul, C.A.4    Deiss, E.5
  • 33
    • 33746611193 scopus 로고    scopus 로고
    • On-demand design of polyoxianionic cathode materials based on electronegativity correlations: An exploration of the Li2MSiO4 system (M = Fe, Mn, Co, Ni)
    • Arroyo-de Dompablo, M. E., Armand, M., Tarascon, J. M. &Amador, U. On-demand design of polyoxianionic cathode materials based on electronegativity correlations: an exploration of the Li2MSiO4 system (M = Fe, Mn, Co, Ni). Electrochem. Commun. 8, 1292-1298 (2006).
    • (2006) Electrochem. Commun. , vol.8 , pp. 1292-1298
    • De Dompablo, A.M.E.1    Armand, M.2    Tarascon, J.M.3    Amador, U.4
  • 34
    • 34249694965 scopus 로고    scopus 로고
    • Electrochemical data transferability within liyvoxo4 (x = si, ge0.5si0.5, ge, si0.5as0.5, si0.5p0.5, as, p) polyoxyanionic compounds
    • Arroyo-de Dompablo, M. E., Rozier, P., Morcrette, M. &Tarascon, J.-M. Electrochemical Data Transferability within LiyVOXO4 (X = Si, Ge0.5Si0.5, Ge, Si0.5As0.5, Si0.5P0.5, As, P) Polyoxyanionic Compounds. Chem. Mater. 19, 2411-2422 (2007).
    • (2007) Chem. Mater. , vol.19 , pp. 2411-2422
    • De Dompablo, A.M.E.1    Rozier, P.2    Morcrette, M.3    Tarascon, J.-M.4
  • 35
    • 0032524444 scopus 로고    scopus 로고
    • Predicting properties from scratch
    • Ceder, G. Predicting properties from scratch. Science 280, 1099 (1998).
    • (1998) Science , vol.280 , pp. 1099
    • Ceder, G.1
  • 36
    • 15444366598 scopus 로고    scopus 로고
    • Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
    • Cococcioni, M. de Gironcoli S. Linear response approach to the calculation of the effective interaction parameters in the LDA+U method. Phys. Rev. B 71, 035105 (2005).
    • (2005) Phys. Rev. B , vol.71 , pp. 035105
    • Cococcioni, M.1    De Gironcoli, S.2
  • 37
    • 0001437693 scopus 로고
    • Band theory and Mott insulators: Hubbard U instead of Stoner i
    • Anisimov, V. I., Zaanen, J. &Andersen, O. K. Band theory and Mott insulators: Hubbard U instead of Stoner I. Phys. Rev. B 44, 943-954 (1991).
    • (1991) Phys. Rev. B , vol.44 , pp. 943-954
    • Anisimov, V.I.1    Zaanen, J.2    Andersen, O.K.3
  • 38
    • 0012842779 scopus 로고    scopus 로고
    • First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA +U method
    • Anisimov, V. I., Aryasetiawan, F. &Lichtenstein, A. I. First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA +U method. J. Phys. Condens. Matter 9, 767 (1997).
    • (1997) J. Phys. Condens. Matter , vol.9 , pp. 767
    • Anisimov, V.I.1    Aryasetiawan, F.2    Lichtenstein, A.I.3
  • 39
    • 0001486791 scopus 로고    scopus 로고
    • Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA +U study
    • Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J. &Sutton, A. P. Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA +U study. Phys. Rev. B 57, 1505-1509 (1998).
    • (1998) Phys. Rev. B , vol.57 , pp. 1505-1509
    • Dudarev, S.L.1    Botton, G.A.2    Savrasov, S.Y.3    Humphreys, C.J.4    Sutton, A.P.5
  • 40
    • 33748334301 scopus 로고    scopus 로고
    • Density functional theory in transition-metal chemistry: A self-consistent hubbard U approach
    • Kulik, H. J., Cococcioni, M., Scherlis, D. A. &Marzari, N. Density functional theory in transition-metal chemistry: a self-consistent hubbard U approach. Phys. Rev. Lett. 97, 103001 (2006).
    • (2006) Phys. Rev. Lett. , vol.97 , pp. 103001
    • Kulik, H.J.1    Cococcioni, M.2    Scherlis, D.A.3    Marzari, N.4
  • 41
    • 13944258932 scopus 로고    scopus 로고
    • First-principles prediction of redox potentials in transition-metal compounds with LDA+U
    • Zhou, F., Cococcioni, M., Marianetti, C. A., Morgan, D. &Ceder, G. First-principles prediction of redox potentials in transition-metal compounds with LDA+U. Phys. Rev. B 70, 235121 (2004).
    • (2004) Phys. Rev. B , vol.70 , pp. 235121
    • Zhou, F.1    Cococcioni, M.2    Marianetti, C.A.3    Morgan, D.4    Ceder, G.5
  • 42
    • 33646343022 scopus 로고    scopus 로고
    • Oxidation energies of transition metal oxides within the GGA+U framework
    • Wang, L., Maxisch, T. &Ceder, G. Oxidation energies of transition metal oxides within the GGA+U framework. Phys. Rev. B 73, 195107 (2006).
    • (2006) Phys. Rev. B , vol.73 , pp. 195107
    • Wang, L.1    Maxisch, T.2    Ceder, G.3
  • 43
    • 4444381464 scopus 로고    scopus 로고
    • The electronic structure and band gap of LiFePO4 and LiMnPO4
    • Zhou, F., Kang, K., Maxisch, T., Ceder, G. &Morgan, D. The electronic structure and band gap of LiFePO4 and LiMnPO4. Solid State Commun. 132, 181-186 (2004).
    • (2004) Solid State Commun. , vol.132 , pp. 181-186
    • Zhou, F.1    Kang, K.2    Maxisch, T.3    Ceder, G.4    Morgan, D.5
  • 44
    • 84867637110 scopus 로고    scopus 로고
    • Origin of the 3.6 v to 3.9 v voltage increase in the LiFeSO4F cathodes for Li-ion batteries
    • Ben Yahia, M. et al. Origin of the 3.6 V to 3.9 V voltage increase in the LiFeSO4F cathodes for Li-ion batteries. Energy Environ. Sci. 5, 9584-9594 (2012).
    • (2012) Energy Environ. Sci. , vol.5 , pp. 9584-9594
    • Ben Yahia, M.1
  • 45
    • 34250817103 scopus 로고
    • A new mixing of Hartree-Fock and local density-functional theories
    • Becke, A. D. A new mixing of Hartree-Fock and local density-functional theories. J. Chem. Phys. 98, 1372 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372
    • Becke, A.D.1
  • 46
    • 0000189651 scopus 로고
    • Density-functional thermochemistry III the role of exact exchange
    • Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 47
    • 84942430788 scopus 로고    scopus 로고
    • Calibrating transition metal energy levels and oxygen bands in first principles calculations: Accurate prediction of redox potentials and charge transfer in lithium transition metal oxides
    • Seo, D.-H., Urban, A. &Ceder, G. Calibrating transition metal energy levels and oxygen bands in first principles calculations: accurate prediction of redox potentials and charge transfer in lithium transition metal oxides. Phys. Rev. B 92, 115118 (2015).
    • (2015) Phys. Rev. B , vol.92 , pp. 115118
    • Seo, D.-H.1    Urban, A.2    Ceder, G.3
  • 48
    • 0037799714 scopus 로고    scopus 로고
    • Hybrid functionals based on a screened Coulomb potential
    • Heyd, J., Scuseria, G. E. &Ernzerhof, M. Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207-8215 (2003).
    • (2003) J. Chem. Phys. , vol.118 , pp. 8207-8215
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 49
    • 34547139312 scopus 로고    scopus 로고
    • Erratum: Hybrid functionals based on a screened Coulomb potential' [J. Chem. Phys.118, 8207 (2003)]
    • Heyd, J., Scuseria, G. E. &Ernzerhof, M. Erratum: 'Hybrid functionals based on a screened Coulomb potential' [J. Chem. Phys.118, 8207 (2003)]. J. Chem. Phys. 124, 219906 (2006).
    • (2006) J. Chem. Phys. , vol.124 , pp. 219906
    • Heyd, J.1    Scuseria, G.E.2    Ernzerhof, M.3
  • 50
    • 77957555115 scopus 로고    scopus 로고
    • Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
    • Chevrier, V. L., Ong, S. P., Armiento, R., Chan, M. K. Y. &Ceder, G. Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds. Phys. Rev. B 82, 075122 (2010).
    • (2010) Phys. Rev. B , vol.82 , pp. 075122
    • Chevrier, V.L.1    Ong, S.P.2    Armiento, R.3    Chan, M.K.Y.4    Ceder, G.5
  • 51
    • 0040912845 scopus 로고    scopus 로고
    • Lithium batteries: A new tool in solid state chemistry
    • Delmas, C. et al. Lithium batteries: a new tool in solid state chemistry. Int. J. Inorg. Mater. 1, 11-19 (1999).
    • (1999) Int. J. Inorg. Mater. , vol.1 , pp. 11-19
    • Delmas, C.1
  • 52
    • 4444315078 scopus 로고    scopus 로고
    • A first-order Mott transition in LixCoO2
    • Marianetti, C. A., Kotliar, G. &Ceder, G. A first-order Mott transition in LixCoO2. Nat. Mater. 3, 627-631 (2004).
    • (2004) Nat. Mater. , vol.3 , pp. 627-631
    • Marianetti, C.A.1    Kotliar, G.2    Ceder, G.3
  • 53
    • 0000551188 scopus 로고    scopus 로고
    • Ab initio calculation of the lithium-tin voltage profile
    • Courtney, I. A., Tse, J. S., Mao, O., Hafner, J. &Dahn, J. R. Ab initio calculation of the lithium-tin voltage profile. Phys. Rev. B 58, 15583-15588 (1998).
    • (1998) Phys. Rev. B , vol.58 , pp. 15583-15588
    • Courtney, I.A.1    Tse, J.S.2    Mao, O.3    Hafner, J.4    Dahn, J.R.5
  • 54
    • 0033340317 scopus 로고    scopus 로고
    • Phase diagrams of lithium transition metal oxides: Investigations from first principles
    • Ceder, G. &Van der Ven, A. Phase diagrams of lithium transition metal oxides: investigations from first principles. Electrochim. Acta 45, 131-150 (1999).
    • (1999) Electrochim. Acta , vol.45 , pp. 131-150
    • Ceder, G.1    Van Der Ven, A.2
  • 56
    • 84872735242 scopus 로고    scopus 로고
    • Understanding Li diffusion in Li-intercalation compounds
    • Van der Ven, A., Bhattacharya, J. &Belak, A. A. Understanding Li diffusion in Li-intercalation compounds. Acc. Chem. Res. 46, 1216-1225 (2013).
    • (2013) Acc. Chem. Res. , vol.46 , pp. 1216-1225
    • Van Der Ven, A.1    Bhattacharya, J.2    Belak, A.A.3
  • 57
    • 84859139965 scopus 로고    scopus 로고
    • Ab Initio Study of the sodium intercalation and intermediate phases in Na0.44MnO2 for sodium-ion battery
    • Kim, H. et al. Ab Initio Study of the sodium intercalation and intermediate phases in Na0.44MnO2 for sodium-ion battery. Chem. Mater. 24, 1205-1211 (2012).
    • (2012) Chem. Mater. , vol.24 , pp. 1205-1211
    • Kim, H.1
  • 58
    • 33746880722 scopus 로고    scopus 로고
    • FeP: Another attractive anode for the Li-ion battery enlisting a reversible two-step insertion/conversion process
    • Boyanov, S. et al. FeP: another attractive anode for the Li-ion battery enlisting a reversible two-step insertion/conversion process. Chem. Mater. 18, 3531-3538 (2006).
    • (2006) Chem. Mater. , vol.18 , pp. 3531-3538
    • Boyanov, S.1
  • 59
    • 0032096934 scopus 로고    scopus 로고
    • First-principles evidence for stage ordering in LixCoO2
    • Van der Ven, A., Aydinol, M. K. &Ceder, G. First-principles evidence for stage ordering in LixCoO2. J. Electrochem. Soc. 145, 2149-2155 (1998).
    • (1998) J. Electrochem. Soc. , vol.145 , pp. 2149-2155
    • Van Der Ven, A.1    Aydinol, M.K.2    Ceder, G.3
  • 60
    • 85038916605 scopus 로고    scopus 로고
    • First-principles calculations of lithium ordering and phase stability on LixNiO2
    • Arroyo-de Dompablo, M. E., Van der Ven, A. &Ceder, G. First-principles calculations of lithium ordering and phase stability on LixNiO2. Phys. Rev. B 66, 064112 (2002).
    • (2002) Phys. Rev. B , vol.66 , pp. 064112
    • De Dompablo, A.M.E.1    Van Der Ven, A.2    Ceder, G.3
  • 61
    • 46049088871 scopus 로고    scopus 로고
    • Algorithm for generating derivative structures
    • Hart, G. L. W. &Forcade, R. W. Algorithm for generating derivative structures. Phys. Rev. B 77, 224115 (2008).
    • (2008) Phys. Rev. B , vol.77 , pp. 224115
    • Hart, G.L.W.1    Forcade, R.W.2
  • 62
    • 69549108491 scopus 로고    scopus 로고
    • Generating derivative structures from multilattices: Algorithm and application to hcp alloys
    • Hart, G. L. W. &Forcade, R. W. Generating derivative structures from multilattices: Algorithm and application to hcp alloys. Phys. Rev. B 80, 014120 (2009).
    • (2009) Phys. Rev. B , vol.80 , pp. 014120
    • Hart, G.L.W.1    Forcade, R.W.2
  • 63
    • 84858852716 scopus 로고    scopus 로고
    • Generating derivative structures at a fixed concentration
    • Hart, G. L. W., Nelson, L. J. &Forcade, R. W. Generating derivative structures at a fixed concentration. Comput. Mater. Sci. 59, 101-107 (2012).
    • (2012) Comput. Mater. Sci. , vol.59 , pp. 101-107
    • Hart, G.L.W.1    Nelson, L.J.2    Forcade, R.W.3
  • 64
    • 77953628959 scopus 로고    scopus 로고
    • Finding nature's missing ternary oxide compounds using machine learning and Density functional theory
    • Hautier, G., Fischer, C. C., Jain, A., Mueller, T. &Ceder, G. Finding nature's missing ternary oxide compounds using machine learning and Density functional theory. Chem. Mater. 22, 3762-3767 (2010).
    • (2010) Chem. Mater. , vol.22 , pp. 3762-3767
    • Hautier, G.1    Fischer, C.C.2    Jain, A.3    Mueller, T.4    Ceder, G.5
  • 65
    • 84930718354 scopus 로고    scopus 로고
    • Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder
    • Kim, J. C., Seo, D.-H. &Ceder, G. Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder. Energy Environ. Sci. 8, 1790-1798 (2015).
    • (2015) Energy Environ. Sci. , vol.8 , pp. 1790-1798
    • Kim, J.C.1    Seo, D.-H.2    Ceder, G.3
  • 66
    • 84870720323 scopus 로고    scopus 로고
    • Python materials genomics (pymatgen): A robust, open-source python library for materials analysis
    • Ong, S. P. et al. Python materials genomics (pymatgen): a robust, open-source python library for materials analysis. Comput. Mater. Sci. 68, 314-319 (2013).
    • (2013) Comput. Mater. Sci. , vol.68 , pp. 314-319
    • Ong, S.P.1
  • 69
    • 48549112275 scopus 로고
    • Generalized cluster description of multicomponent systems
    • Sanchez, J. M., Ducastelle, F. &Gratias, D. Generalized cluster description of multicomponent systems. Phys A 128, 334-350 (1984).
    • (1984) Phys A , vol.128 , pp. 334-350
    • Sanchez, J.M.1    Ducastelle, F.2    Gratias, D.3
  • 70
    • 0006747517 scopus 로고
    • Cluster approach to order-disorder transformations in alloys
    • Fontaine, D. D. Cluster approach to order-disorder transformations in alloys. Solid State Phys. 47, 33-176 (1994).
    • (1994) Solid State Phys. , vol.47 , pp. 33-176
    • Fontaine, D.D.1
  • 71
    • 0011865736 scopus 로고
    • Lattice-gas-model approach to understanding the structures of lithium transition-metal oxides LiMO2
    • Li, W., Reimers, J. N. &Dahn, J. R. Lattice-gas-model approach to understanding the structures of lithium transition-metal oxides LiMO2. Phys. Rev. B 49, 826-831 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 826-831
    • Li, W.1    Reimers, J.N.2    Dahn, J.R.3
  • 72
    • 0036013590 scopus 로고    scopus 로고
    • The effect of lattice vibrations on substitutional alloy thermodynamics
    • van de Walle, A. &Ceder, G. The effect of lattice vibrations on substitutional alloy thermodynamics. Rev. Mod. Phys. 74, 11-45 (2002).
    • (2002) Rev. Mod. Phys. , vol.74 , pp. 11-45
    • Van De Walle, A.1    Ceder, G.2
  • 73
    • 33749990877 scopus 로고    scopus 로고
    • Configurational electronic entropy and the phase diagram of mixed-valence oxides: The case of LixFePO4
    • Zhou, F., Maxisch, T. &Ceder, G. Configurational electronic entropy and the phase diagram of mixed-valence oxides: the case of LixFePO4. Phys. Rev. Lett. 97, 155704 (2006).
    • (2006) Phys. Rev. Lett. , vol.97 , pp. 155704
    • Zhou, F.1    Maxisch, T.2    Ceder, G.3
  • 74
    • 0006164185 scopus 로고
    • Model for the high-temperature oxygen-ordering thermodynamics in YBa2Cu3O6+x: Inclusion of electron spin and charge degrees of freedom
    • Schleger, P., Hardy, W. N. &Casalta, H. Model for the high-temperature oxygen-ordering thermodynamics in YBa2Cu3O6+x: Inclusion of electron spin and charge degrees of freedom. Phys. Rev. B 49, 514-523 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 514-523
    • Schleger, P.1    Hardy, W.N.2    Casalta, H.3
  • 75
    • 0036945029 scopus 로고    scopus 로고
    • The alloy theoretic automated toolkit: A user guide
    • van de Walle, A., Asta, M. &Ceder, G. The alloy theoretic automated toolkit: a user guide. Calphad 26, 539-553 (2002).
    • (2002) Calphad , vol.26 , pp. 539-553
    • Van De Walle, A.1    Asta, M.2    Ceder, G.3
  • 76
    • 70350648039 scopus 로고    scopus 로고
    • UNCLE: A code for constructing cluster expansions for arbitrary lattices with minimal user-input
    • Lerch, D., Wieckhorst, O., Hart, G. L. W., Forcade, R. W. &Müller, S. UNCLE: a code for constructing cluster expansions for arbitrary lattices with minimal user-input. Model. Simul. Mater. Sci. Eng. 17, 055003 (2009).
    • (2009) Model. Simul. Mater. Sci. Eng. , vol.17 , pp. 055003
    • Lerch, D.1    Wieckhorst, O.2    Hart, G.L.W.3    Forcade, R.W.4    Müller, S.5
  • 77
    • 84872979901 scopus 로고    scopus 로고
    • Compressive sensing as a paradigm for building physics models
    • Nelson, L. J., Hart, G. L. W., Zhou, F. &OzolinŜ, V. Compressive sensing as a paradigm for building physics models. Phys. Rev. B 87, 035125 (2013).
    • (2013) Phys. Rev. B , vol.87 , pp. 035125
    • Nelson, L.J.1    Hart, G.L.W.2    Zhou, F.3    OzolinŜ, V.4
  • 78
    • 0000404188 scopus 로고
    • Application of ab initio methods for calculations of voltage as a function of composition in electrochemical cells
    • Reimers, J. N. &Dahn, J. R. Application of ab initio methods for calculations of voltage as a function of composition in electrochemical cells. Phys. Rev. B 47, 2995-3000 (1993).
    • (1993) Phys. Rev. B , vol.47 , pp. 2995-3000
    • Reimers, J.N.1    Dahn, J.R.2
  • 79
    • 0000272732 scopus 로고    scopus 로고
    • First-principles prediction of vacancy order-disorder and intercalation battery voltages in LixCoO2
    • Wolverton, C. &Zunger, A. First-principles prediction of vacancy order-disorder and intercalation battery voltages in LixCoO2. Phys. Rev. Lett. 81, 606-609 (1998).
    • (1998) Phys. Rev. Lett. , vol.81 , pp. 606-609
    • Wolverton, C.1    Zunger, A.2
  • 80
    • 0001217878 scopus 로고    scopus 로고
    • Cation and vacancy ordering in LixCoO2
    • Wolverton, C. &Zunger, A. Cation and vacancy ordering in LixCoO2. Phys. Rev. B 57, 2242-2252 (1998).
    • (1998) Phys. Rev. B , vol.57 , pp. 2242-2252
    • Wolverton, C.1    Zunger, A.2
  • 81
    • 4544366835 scopus 로고    scopus 로고
    • Ordering in Lix(Ni0.5Mn0.5)O2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries
    • Van der Ven, A. &Ceder, G. Ordering in Lix(Ni0.5Mn0.5)O2 and its relation to charge capacity and electrochemical behavior in rechargeable lithium batteries. Electrochem. Commun. 6, 1045-1050 (2004).
    • (2004) Electrochem. Commun. , vol.6 , pp. 1045-1050
    • Van Der Ven, A.1    Ceder, G.2
  • 82
    • 84857567312 scopus 로고    scopus 로고
    • Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4
    • Lee, E. &Persson, K. A. Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4. Energy Environ. Sci. 5, 6047 (2012).
    • (2012) Energy Environ. Sci. , vol.5 , pp. 6047
    • Lee, E.1    Persson, K.A.2
  • 83
    • 84898776424 scopus 로고    scopus 로고
    • Designing the next generation high capacity battery electrodes
    • Yu, H.-C. et al. Designing the next generation high capacity battery electrodes. Energy Environ. Sci. 7, 1760 (2014).
    • (2014) Energy Environ. Sci. , vol.7 , pp. 1760
    • Yu, H.-C.1
  • 85
    • 0035509065 scopus 로고    scopus 로고
    • First-principles theory of ionic diffusion with nondilute carriers
    • Van der Ven, A., Ceder, G., Asta, M. &Tepesch, P. D. First-principles theory of ionic diffusion with nondilute carriers. Phys. Rev. B 64, 184307 (2001).
    • (2001) Phys. Rev. B , vol.64 , pp. 184307
    • Van Der Ven, A.1    Ceder, G.2    Asta, M.3    Tepesch, P.D.4
  • 88
    • 36849102231 scopus 로고
    • Studies in molecular dynamics VIII the transport coefficients for a hard-sphere fluid
    • Alder, B. J., Gass, D. M. &Wainwright, T. E. Studies in molecular dynamics. VIII. the transport coefficients for a hard-sphere fluid. J. Chem. Phys. 53, 3813 (1970).
    • (1970) J. Chem. Phys. , vol.53 , pp. 3813
    • Alder, B.J.1    Gass, D.M.2    Wainwright, T.E.3
  • 89
    • 71549154384 scopus 로고    scopus 로고
    • Vacancy mediated substitutional diffusion in binary crystalline solids
    • Van der Ven, A., Yu, H.-C., Ceder, G. &Thornton, K. Vacancy mediated substitutional diffusion in binary crystalline solids. Prog. Mater. Sci. 55, 61-105 (2010).
    • (2010) Prog. Mater. Sci. , vol.55 , pp. 61-105
    • Van Der Ven, A.1    Yu, H.-C.2    Ceder, G.3    Thornton, K.4
  • 90
    • 0035396136 scopus 로고    scopus 로고
    • Lithium diffusion mechanisms in layered intercalation compounds
    • Van der Ven, A. &Ceder, G. Lithium diffusion mechanisms in layered intercalation compounds. J. Power Sources 97, 529-531 (2001).
    • (2001) J. Power Sources , vol.97 , pp. 529-531
    • Van Der Ven, A.1    Ceder, G.2
  • 91
    • 80855134408 scopus 로고    scopus 로고
    • Li ion diffusion mechanisms in LiFePO4: An ab initio molecular dynamics study
    • Yang, J. &Tse, J. S. Li ion diffusion mechanisms in LiFePO4: an ab initio molecular dynamics study. J. Phys. Chem. A 115, 13045-13049 (2011).
    • (2011) J. Phys. Chem. A , vol.115 , pp. 13045-13049
    • Yang, J.1    Tse, J.S.2
  • 92
    • 84990843572 scopus 로고    scopus 로고
    • Insights into diffusion mechanisms in P2 layered oxide materials by first-principles calculations
    • Mo, Y., Ong, S. P. &Ceder, G. Insights into diffusion mechanisms in P2 layered oxide materials by first-principles calculations. Chem. Mater. 26, 5208-5214 (2014).
    • (2014) Chem. Mater. , vol.26 , pp. 5208-5214
    • Mo, Y.1    Ong, S.P.2    Ceder, G.3
  • 93
    • 84876872631 scopus 로고    scopus 로고
    • Lithium transport in amorphous Al2O3 and AlF3 for discovery of battery coatings
    • Hao, S. &Wolverton, C. Lithium transport in amorphous Al2O3 and AlF3 for discovery of battery coatings. J. Phys. Chem. C 117, 8009-8013 (2013).
    • (2013) J. Phys. Chem. C , vol.117 , pp. 8009-8013
    • Hao, S.1    Wolverton, C.2
  • 94
    • 84869076259 scopus 로고    scopus 로고
    • Density functional investigation on li2mno3
    • Xiao, R., Li, H. &Chen, L. Density Functional Investigation on Li2MnO3. Chem. Mater. 24, 4242-4251 (2012).
    • (2012) Chem. Mater. , vol.24 , pp. 4242-4251
    • Xiao, R.1    Li, H.2    Chen, L.3
  • 95
    • 0005370303 scopus 로고
    • Contribution a l'etude de la cinetique physico-chimique
    • Marcelin, R. Contribution a l'etude de la cinetique physico-chimique. Ann. Phys. 3, 120-231 (1915).
    • (1915) Ann. Phys. , vol.3 , pp. 120-231
    • Marcelin, R.1
  • 96
    • 4244179012 scopus 로고
    • Frequency factors and isotope effects in solid state rate processes
    • Vineyard, G. H. Frequency factors and isotope effects in solid state rate processes. J. Phys. Chem. Solids 3, 121-127 (1957).
    • (1957) J. Phys. Chem. Solids , vol.3 , pp. 121-127
    • Vineyard, G.H.1
  • 97
  • 98
    • 53849130667 scopus 로고    scopus 로고
    • Nondilute diffusion from first principles: Li diffusion in LixTiS2
    • Van der Ven, A., Thomas, J. C., Xu, Q., Swoboda, B. &Morgan, D. Nondilute diffusion from first principles: Li diffusion in LixTiS2. Phys. Rev. B 78, 104306 (2008).
    • (2008) Phys. Rev. B , vol.78 , pp. 104306
    • Van Der Ven, A.1    Thomas, J.C.2    Xu, Q.3    Swoboda, B.4    Morgan, D.5
  • 99
    • 0000063939 scopus 로고
    • Chemical diffusion in the lattice gas of non-interacting particles
    • Kutner, R. Chemical diffusion in the lattice gas of non-interacting particles. Phys. Lett. A 81, 239-240 (1981).
    • (1981) Phys. Lett. A , vol.81 , pp. 239-240
    • Kutner, R.1
  • 100
    • 0002356528 scopus 로고    scopus 로고
    • Collective surface diffusion: N-fold way kinetic Monte Carlo simulation
    • Bulnes, F. M., Pereyra, V. D. &Riccardo, J. L. Collective surface diffusion: n-fold way kinetic Monte Carlo simulation. Phys. Rev. E 58, 86-92 (1998).
    • (1998) Phys. Rev. e , vol.58 , pp. 86-92
    • Bulnes, F.M.1    Pereyra, V.D.2    Riccardo, J.L.3
  • 102
    • 0034513054 scopus 로고    scopus 로고
    • A climbing image nudged elastic band method for finding saddle points and minimum energy paths
    • Henkelman, G., Uberuaga, B. P. &Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 113, 9901-9904 (2000).
    • (2000) J. Chem. Phys. , vol.113 , pp. 9901-9904
    • Henkelman, G.1    Uberuaga, B.P.2    Jónsson, H.3
  • 104
    • 80155211610 scopus 로고    scopus 로고
    • Formation and diffusion of vacancy-polaron complex in olivine-type LiMnPO4 and LiFePO4
    • Asari, Y., Suwa, Y. &Hamada, T. Formation and diffusion of vacancy-polaron complex in olivine-type LiMnPO4 and LiFePO4. Phys. Rev. B 84, 134113 (2011).
    • (2011) Phys. Rev. B , vol.84 , pp. 134113
    • Asari, Y.1    Suwa, Y.2    Hamada, T.3
  • 105
    • 80052193621 scopus 로고    scopus 로고
    • Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials
    • Ong, S. P. et al. Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials. Energy Environ. Sci. 4, 3680-3688 (2011).
    • (2011) Energy Environ. Sci. , vol.4 , pp. 3680-3688
    • Ong, S.P.1
  • 107
    • 77958062164 scopus 로고    scopus 로고
    • Particle size dependence of the ionic diffusivity
    • Malik, R., Burch, D., Bazant, M. &Ceder, G. Particle size dependence of the ionic diffusivity. Nano Lett. 10, 4123-4127 (2010).
    • (2010) Nano Lett. , vol.10 , pp. 4123-4127
    • Malik, R.1    Burch, D.2    Bazant, M.3    Ceder, G.4
  • 108
    • 62249143548 scopus 로고    scopus 로고
    • Battery materials for ultrafast charging and discharging
    • Kang, B. &Ceder, G. Battery materials for ultrafast charging and discharging. Nature 458, 190-193 (2009).
    • (2009) Nature , vol.458 , pp. 190-193
    • Kang, B.1    Ceder, G.2
  • 109
    • 84929628215 scopus 로고    scopus 로고
    • Integrated study of first principles calculations and experimental measurements for Li-ionic conductivity in Al-doped solid-state LiGe2(PO4)3 electrolyte
    • Kang, J., Chung, H., Doh, C., Kang, B. &Han, B. Integrated study of first principles calculations and experimental measurements for Li-ionic conductivity in Al-doped solid-state LiGe2(PO4)3 electrolyte. J. Power Sources 293, 11-16 (2015).
    • (2015) J. Power Sources , vol.293 , pp. 11-16
    • Kang, J.1    Chung, H.2    Doh, C.3    Kang, B.4    Han, B.5
  • 110
    • 84901353092 scopus 로고    scopus 로고
    • Structures, thermodynamics, and Li+ mobility of Li10GeP2S12: A first-principles analysis
    • Du, F., Ren, X., Yang, J., Liu, J. &Zhang, W. Structures, thermodynamics, and Li+ mobility of Li10GeP2S12: a first-principles analysis. J. Phys. Chem. C 118, 10590-10595 (2014).
    • (2014) J. Phys. Chem. C , vol.118 , pp. 10590-10595
    • Du, F.1    Ren, X.2    Yang, J.3    Liu, J.4    Zhang, W.5
  • 111
    • 33749000896 scopus 로고    scopus 로고
    • Factors that affect Li mobility in layered lithium transition metal oxides
    • Kang, K. &Ceder, G. Factors that affect Li mobility in layered lithium transition metal oxides. Phys. Rev. B 74, 094105 (2006).
    • (2006) Phys. Rev. B , vol.74 , pp. 094105
    • Kang, K.1    Ceder, G.2
  • 112
    • 33244474899 scopus 로고    scopus 로고
    • Electrodes with high power and high capacity for rechargeable lithium batteries
    • Kang, K., Meng, Y. S., Bréger, J., Grey, C. P. &Ceder, G. Electrodes with high power and high capacity for rechargeable lithium batteries. Science 311, 977-980 (2006).
    • (2006) Science , vol.311 , pp. 977-980
    • Kang, K.1    Meng, Y.S.2    Bréger, J.3    Grey, C.P.4    Ceder, G.5
  • 113
    • 84893691030 scopus 로고    scopus 로고
    • Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries
    • Lee, J. et al. Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries. Science 343, 519-522 (2014).
    • (2014) Science , vol.343 , pp. 519-522
    • Lee, J.1
  • 114
    • 84908136453 scopus 로고    scopus 로고
    • The configurational Space of rocksalt-type oxides for high-capacity lithium battery electrodes
    • Urban, A., Lee, J. &Ceder, G. The configurational Space of rocksalt-type oxides for high-capacity lithium battery electrodes. Adv. Energy Mater. 4, 1400478 (2014).
    • (2014) Adv. Energy Mater. , vol.4 , pp. 1400478
    • Urban, A.1    Lee, J.2    Ceder, G.3
  • 115
    • 84923339475 scopus 로고    scopus 로고
    • Structural and chemical evolution of Li-and Mn-rich layered cathode material
    • Zheng, J. et al. Structural and chemical evolution of Li-and Mn-rich layered cathode material. Chem. Mater. 27, 1381-1390 (2015).
    • (2015) Chem. Mater. , vol.27 , pp. 1381-1390
    • Zheng, J.1
  • 116
    • 0035965703 scopus 로고    scopus 로고
    • Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: Reduction mechanisms of ethylene carbonate
    • Wang, Y., Nakamura, S., Ue, M. &Balbuena, P. B. Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: reduction mechanisms of ethylene carbonate. J. Am. Chem. Soc. 123, 11708-11718 (2001).
    • (2001) J. Am. Chem. Soc. , vol.123 , pp. 11708-11718
    • Wang, Y.1    Nakamura, S.2    Ue, M.3    Balbuena, P.B.4
  • 117
    • 42449163949 scopus 로고    scopus 로고
    • Li-Fe-P-O2 phase diagram from first principles calculations
    • Ong, S. P., Wang, L., Kang, B. &Ceder, G. Li-Fe-P-O2 phase diagram from first principles calculations. Chem. Mater. 20, 1798-1807 (2008).
    • (2008) Chem. Mater. , vol.20 , pp. 1798-1807
    • Ong, S.P.1    Wang, L.2    Kang, B.3    Ceder, G.4
  • 118
    • 33847211445 scopus 로고    scopus 로고
    • A first-principles approach to studying the thermal stability of oxide cathode materials
    • Wang, L., Maxisch, T. &Ceder, G. A first-principles approach to studying the thermal stability of oxide cathode materials. Chem. Mater. 19, 543-552 (2007).
    • (2007) Chem. Mater. , vol.19 , pp. 543-552
    • Wang, L.1    Maxisch, T.2    Ceder, G.3
  • 119
    • 76449100496 scopus 로고    scopus 로고
    • Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations
    • Ong, S. P., Jain, A., Hautier, G., Kang, B. &Ceder, G. Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations. Electrochem. Commun. 12, 427-430 (2010).
    • (2010) Electrochem. Commun. , vol.12 , pp. 427-430
    • Ong, S.P.1    Jain, A.2    Hautier, G.3    Kang, B.4    Ceder, G.5
  • 120
    • 82755161209 scopus 로고    scopus 로고
    • First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery
    • Mo, Y., Ong, S. P. &Ceder, G. First-principles study of the oxygen evolution reaction of lithium peroxide in the lithium-air battery. Phys. Rev. B 84, 205446 (2011).
    • (2011) Phys. Rev. B , vol.84 , pp. 205446
    • Mo, Y.1    Ong, S.P.2    Ceder, G.3
  • 121
    • 0002879657 scopus 로고
    • Energetics of electrode reactions II the relationship between redox potentials, ionization potentials, electron affinities, and solvation energies of aromatic hydrocarbons
    • Parker, V. D. Energetics of electrode reactions. II. The relationship between redox potentials, ionization potentials, electron affinities, and solvation energies of aromatic hydrocarbons. J. Am. Chem. Soc. 98, 98-103 (1976).
    • (1976) J. Am. Chem. Soc. , vol.98 , pp. 98-103
    • Parker, V.D.1
  • 122
    • 84962385327 scopus 로고    scopus 로고
    • Computation of thermodynamic oxidation potentials of organic solvents using density functional theory
    • Zhang, X., Pugh, J. K. &Ross, P. N. Computation of thermodynamic oxidation potentials of organic solvents using density functional theory. J. Electrochem. Soc. 148, E183 (2001).
    • (2001) J. Electrochem. Soc. , vol.148 , pp. E183
    • Zhang, X.1    Pugh, J.K.2    Ross, P.N.3
  • 123
    • 80054893053 scopus 로고    scopus 로고
    • Electrochemical windows of sulfone-based electrolytes for high-voltage Li-ion batteries
    • Shao, N., Sun, X.-G., Dai, S. &Jiang, D. Electrochemical windows of sulfone-based electrolytes for high-voltage Li-ion batteries. J. Phys. Chem. B 115, 12120-12125 (2011).
    • (2011) J. Phys. Chem. B , vol.115 , pp. 12120-12125
    • Shao, N.1    Sun, X.-G.2    Dai, S.3    Jiang, D.4
  • 124
    • 84924665291 scopus 로고    scopus 로고
    • Accelerating electrolyte discovery for energy storage with high-throughput screening
    • Cheng, L. et al. Accelerating electrolyte discovery for energy storage with high-throughput screening. J. Phys. Chem. Lett. 6, 283-291 (2015).
    • (2015) J. Phys. Chem. Lett. , vol.6 , pp. 283-291
    • Cheng, L.1
  • 125
    • 84877030104 scopus 로고    scopus 로고
    • Oxidative stability and initial decomposition reactions of carbonate, sulfone, and alkyl phosphate-based electrolytes
    • Borodin, O., Behl, W. &Jow, T. R. Oxidative stability and initial decomposition reactions of carbonate, sulfone, and alkyl phosphate-based electrolytes. J. Phys. Chem. C 117, 8661-8682 (2013).
    • (2013) J. Phys. Chem. C , vol.117 , pp. 8661-8682
    • Borodin, O.1    Behl, W.2    Jow, T.R.3
  • 126
    • 84946893847 scopus 로고
    • Electrostatic interaction of a solute with a continuum a direct utilizaion of ab initio molecular potentials for the prevision of solvent effects
    • MiertuŜ, S., Scrocco, E. &Tomasi, J. Electrostatic interaction of a solute with a continuum. a direct utilizaion of ab initio molecular potentials for the prevision of solvent effects. Chem. Phys. 55, 117-129 (1981).
    • (1981) Chem. Phys. , vol.55 , pp. 117-129
    • MiertuŜ, S.1    Scrocco, E.2    Tomasi, J.3
  • 127
    • 84962360997 scopus 로고    scopus 로고
    • Electrochemical windows of room-temperature ionic liquids from molecular dynamics and density functional theory calculations
    • Ong, S. P., Andreussi, O., Wu, Y., Marzari, N. &Ceder, G. Electrochemical windows of room-temperature ionic liquids from molecular dynamics and density functional theory calculations. Chem. Mater. 23, 2979-2986 (2011).
    • (2011) Chem. Mater. , vol.23 , pp. 2979-2986
    • Ong, S.P.1    Andreussi, O.2    Wu, Y.3    Marzari, N.4    Ceder, G.5
  • 128
    • 30644478135 scopus 로고    scopus 로고
    • Calculations of oxidation potentials of redox shuttle additives for Li-ion cells
    • Wang, R., Buhrmester, C. &Dahn, J. Calculations of oxidation potentials of redox shuttle additives for Li-ion cells. J. Electrochem. Soc. 153, A445-A449 (2006).
    • (2006) J. Electrochem. Soc. , vol.153 , pp. A445-A449
    • Wang, R.1    Buhrmester, C.2    Dahn, J.3
  • 129
    • 84924705942 scopus 로고    scopus 로고
    • The Coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics
    • Rajput, N. N., Qu, X., Sa, N., Burrell, A. K. &Persson, K. A. The Coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics. J. Am. Chem. Soc. 137, 3411-3420 (2015).
    • (2015) J. Am. Chem. Soc. , vol.137 , pp. 3411-3420
    • Rajput, N.N.1    Qu, X.2    Sa, N.3    Burrell, A.K.4    Persson, K.A.5
  • 130
    • 84874005025 scopus 로고    scopus 로고
    • Electronic structure modeling of electrochemical reactions at electrode/electrolyte interfaces in lithium ion batteries
    • Leung, K. Electronic structure modeling of electrochemical reactions at electrode/electrolyte interfaces in lithium ion batteries. J. Phys. Chem. C 117, 1539-1547 (2013).
    • (2013) J. Phys. Chem. C , vol.117 , pp. 1539-1547
    • Leung, K.1
  • 131
    • 84943386366 scopus 로고    scopus 로고
    • AiiDA: Automated interactive infrastructure and database for computational science
    • Pizzi, G., Cepellotti, A., Sabatini, R., Marzari, N. &Kozinsky, B. AiiDA: automated interactive infrastructure and database for computational science. Comput. Mater. Sci. 111, 218-230 (2016).
    • (2016) Comput. Mater. Sci. , vol.111 , pp. 218-230
    • Pizzi, G.1    Cepellotti, A.2    Sabatini, R.3    Marzari, N.4    Kozinsky, B.5
  • 132
    • 84862776669 scopus 로고    scopus 로고
    • AFLOW: An automatic framework for high-throughput materials discovery
    • Curtarolo, S. et al. AFLOW: an automatic framework for high-throughput materials discovery. Comput. Mater. Sci. 58, 218-226 (2012).
    • (2012) Comput. Mater. Sci. , vol.58 , pp. 218-226
    • Curtarolo, S.1
  • 133
    • 85040538795 scopus 로고    scopus 로고
    • The open quantum materials database (oqmd): Assessing the accuracy of DFT formation energies
    • Kirklin, S. et al. The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies. NPJ Comput. Mater. 1, 15010 (2015).
    • (2015) NPJ Comput. Mater. , vol.1 , pp. 15010
    • Kirklin, S.1
  • 134
    • 84887236786 scopus 로고    scopus 로고
    • Materials design and discovery with high-throughput density functional theory: The Open Quantum Materials Database (OQMD)
    • Saal, J., Kirklin, S., Aykol, M., Meredig, B. &Wolverton, C. Materials design and discovery with high-throughput density functional theory: The Open Quantum Materials Database (OQMD). JOM 65, 1501-1509 (2013).
    • (2013) JOM , vol.65 , pp. 1501-1509
    • Saal, J.1    Kirklin, S.2    Aykol, M.3    Meredig, B.4    Wolverton, C.5
  • 135
    • 50249085497 scopus 로고    scopus 로고
    • Mechanisms associated with the 'plateau' observed at high voltage for the overlithiated Li1.12(Ni0.425Mn0.425Co0.15)0.88O2 System
    • Tran, N. et al. Mechanisms associated with the 'plateau' observed at high voltage for the overlithiated Li1.12(Ni0.425Mn0.425Co0.15)0.88O2 System. Chem. Mater. 20, 4815-4825 (2008).
    • (2008) Chem. Mater. , vol.20 , pp. 4815-4825
    • Tran, N.1
  • 136
    • 33745713573 scopus 로고    scopus 로고
    • Demonstrating oxygen loss and associated structural reorganization in the lithium battery cathode Li[Ni0.2Li0.2Mn0 6]O2
    • Armstrong, A. R. et al. Demonstrating oxygen loss and associated structural reorganization in the lithium battery cathode Li[Ni0.2Li0.2Mn0. 6]O2. J. Am. Chem. Soc. 128, 8694-8698 (2006).
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 8694-8698
    • Armstrong, A.R.1
  • 137
    • 78650103818 scopus 로고    scopus 로고
    • In situ observation of the electrochemical lithiation of a single SnO2 nanowire electrode
    • Huang, J. Y. et al. In situ observation of the electrochemical lithiation of a single SnO2 nanowire electrode. Science 330, 1515-1520 (2010).
    • (2010) Science , vol.330 , pp. 1515-1520
    • Huang, J.Y.1
  • 138
    • 84855307364 scopus 로고    scopus 로고
    • Polymorphism and phase transformations of Li2-xFeSiO4 (0x 2) from first principles
    • Seo, D.-H., Kim, H., Park, I., Hong, J. &Kang, K. Polymorphism and phase transformations of Li2-xFeSiO4 (0x 2) from first principles. Phys. Rev. B 84, 220106 (2011).
    • (2011) Phys. Rev. B , vol.84 , pp. 220106
    • Seo, D.-H.1    Kim, H.2    Park, I.3    Hong, J.4    Kang, K.5
  • 139
    • 26944438352 scopus 로고    scopus 로고
    • Atomic-scale investigation of defects, dopants, and lithium transport in the lifepo4 olivine-type battery material
    • Islam, M. S., Driscoll, D. J., Fisher, C. A. J. &Slater, P. R. Atomic-scale investigation of defects, dopants, and lithium transport in the lifepo4 olivine-type battery material. Chem. Mater. 17, 5085-5092 (2005).
    • (2005) Chem. Mater. , vol.17 , pp. 5085-5092
    • Islam, M.S.1    Driscoll, D.J.2    Fisher, C.A.J.3    Slater, P.R.4
  • 140
    • 3242682373 scopus 로고    scopus 로고
    • Electrochemical modeling of intercalation processes with phase field models
    • Han, B. C., Van der Ven, A., Morgan, D. &Ceder, G. Electrochemical modeling of intercalation processes with phase field models. Electrochim. Acta 49, 4691-4699 (2004).
    • (2004) Electrochim. Acta , vol.49 , pp. 4691-4699
    • Han, B.C.1    Van Der Ven, A.2    Morgan, D.3    Ceder, G.4
  • 141
    • 84961287781 scopus 로고    scopus 로고
    • The Electrolyte Genome project: A big data approach in battery materials discovery
    • Qu, X. et al. The Electrolyte Genome project: A big data approach in battery materials discovery. Comput. Mater. Sci. 103, 56-67 (2015).
    • (2015) Comput. Mater. Sci. , vol.103 , pp. 56-67
    • Qu, X.1


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