메뉴 건너뛰기




Volumn 5, Issue , 2015, Pages

High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84942134760     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep14227     Document Type: Article
Times cited : (138)

References (52)
  • 1
    • 0035890440 scopus 로고    scopus 로고
    • Issues and challenges facing rechargeable lithium batteries
    • Tarascon, J. M. and Armand, M. Issues and challenges facing rechargeable lithium batteries. Nature 414, 359-367 (2001).
    • (2001) Nature , vol.414 , pp. 359-367
    • Tarascon, J.M.1    Armand, M.2
  • 3
    • 81555207951 scopus 로고    scopus 로고
    • Electrical energy storage for the grid: A battery of choices
    • Dunn, B., Kamath, H. and 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
  • 4
    • 7644227934 scopus 로고    scopus 로고
    • Nonaqueous liquid electrolytes for lithium-based rechargeable batteries
    • Xu, K. Nonaqueous liquid electrolytes for lithium-based rechargeable batteries. Chem. Rev. 104, 4303-4417 (2004).
    • (2004) Chem. Rev. , vol.104 , pp. 4303-4417
    • Xu, K.1
  • 5
    • 84872706273 scopus 로고    scopus 로고
    • Progress and prospective of solid-state lithium batteries
    • Takada, K. Progress and prospective of solid-state lithium batteries. Acta Mater. 6, 759-770 (2013).
    • (2013) Acta Mater. , vol.6 , pp. 759-770
    • Takada, K.1
  • 6
    • 84904401842 scopus 로고    scopus 로고
    • Screening possible solid electrolytes by calculating the conduction pathways using bond valence method
    • Gao, J. et al. Screening possible solid electrolytes by calculating the conduction pathways using bond valence method. Sci. China- Phys. Mech. Astron. 57, 1526-1535 (2014).
    • (2014) Sci. China- Phys. Mech. Astron. , vol.57 , pp. 1526-1535
    • Gao, J.1
  • 7
    • 33749473337 scopus 로고    scopus 로고
    • Toward computational materials design: The impact of density functional theory on materials research
    • Hafner, J., Wolverton, C. and Ceder, G. Toward computational materials design: the impact of density functional theory on materials research. MRS Bull. 31, 659-668 (2006).
    • (2006) MRS Bull. , vol.31 , pp. 659-668
    • Hafner, J.1    Wolverton, C.2    Ceder, G.3
  • 8
    • 66849135136 scopus 로고    scopus 로고
    • First principles computational materials design for energy storage materials in lithium ion batteries
    • Meng, Y. S. and Arroyo-de Dompablo, M. E. First principles computational materials design for energy storage materials in lithium ion batteries. Ene. Environ. Sci. 2, 589-609 (2009).
    • (2009) Ene. Environ. Sci. , vol.2 , pp. 589-609
    • Meng, Y.S.1    Arroyo-de Dompablo, M.E.2
  • 9
    • 79954609877 scopus 로고    scopus 로고
    • Electrolytes for solid-state lithium rechargeable batteries: Recent advances and perspectives
    • Quartarone, E. and Mustarelli, P. Electrolytes for solid-state lithium rechargeable batteries: recent advances and perspectives. Chem. Soc. Rev. 40, 2525-2540 (2011).
    • (2011) Chem. Soc. Rev. , vol.40 , pp. 2525-2540
    • Quartarone, E.1    Mustarelli, P.2
  • 10
    • 0035531509 scopus 로고    scopus 로고
    • Visualization of conduction channels and the dynamics of ion transport in superionic conductors
    • Polyakov, V. I. Visualization of conduction channels and the dynamics of ion transport in superionic conductors. Phys. Solid State 43, 655-662 (2001).
    • (2001) Phys. Solid State , vol.43 , pp. 655-662
    • Polyakov, V.I.1
  • 11
    • 56949104176 scopus 로고    scopus 로고
    • Migration maps of Li+ cations in oxygen-containing compounds
    • Anurova, N. A. et al. Migration maps of Li+ cations in oxygen-containing compounds. Solid State Ionics 179, 2248-2254 (2008).
    • (2008) Solid State Ionics , vol.179 , pp. 2248-2254
    • Anurova, N.A.1
  • 12
    • 4243523182 scopus 로고
    • Characterization of voids in crystalline materials: Application to oxide ceramic systems
    • Thomas, N. W. Characterization of voids in crystalline materials: application to oxide ceramic systems. Acta Cryst. 47, 588-597 (1991).
    • (1991) Acta Cryst. , vol.47 , pp. 588-597
    • Thomas, N.W.1
  • 13
    • 33744458465 scopus 로고    scopus 로고
    • The determination of pore volumes, pore shapes and diffusion paths in microporous crystals
    • Kuppers, H., Liebau, F. and Spek, A. L. The determination of pore volumes, pore shapes and diffusion paths in microporous crystals. J. Appl. Cryst. 39, 338-346 (2006).
    • (2006) J. Appl. Cryst. , vol.39 , pp. 338-346
    • Kuppers, H.1    Liebau, F.2    Spek, A.L.3
  • 14
    • 84901912837 scopus 로고    scopus 로고
    • Strain tuned Li diffusion in LiCoO2 material for Li ion batteries: A first principles study
    • Ning, F. H., Li, S., Xu, B. and Ouyang, C. Y. Strain tuned Li diffusion in LiCoO2 material for Li ion batteries: A first principles study. Solid State Ionics 263, 46-48 (2014).
    • (2014) Solid State Ionics , vol.263 , pp. 46-48
    • Ning, F.H.1    Li, S.2    Xu, B.3    Ouyang, C.Y.4
  • 15
    • 0001604464 scopus 로고
    • How to recognize O2?, OH?, and H2O in crystal structures determined by X-rays
    • Donnay, G. and Allmann, R. How to recognize O2?, OH?, and H2O in crystal structures determined by X-rays. Am. Mineral. 55, 1003-1015 (1970).
    • (1970) Am. Mineral. , vol.55 , pp. 1003-1015
    • Donnay, G.1    Allmann, R.2
  • 16
    • 84872498969 scopus 로고
    • Chemical and steric constraints in inorganic solids
    • Brown, I. D. Chemical and steric constraints in inorganic solids. Acta Cryst. 48, 553-572 (1992).
    • (1992) Acta Cryst. , vol.48 , pp. 553-572
    • Brown, I.D.1
  • 17
    • 0000265742 scopus 로고    scopus 로고
    • Influence of chemical and spatial constraints on the structures of inorganic compounds
    • Brown, I. D. Influence of chemical and spatial constraints on the structures of inorganic compounds. Acta Cryst. 53, 381-393 (1997).
    • (1997) Acta Cryst. , vol.53 , pp. 381-393
    • Brown, I.D.1
  • 18
    • 0037011235 scopus 로고    scopus 로고
    • Pathway models for fast ion conductors by combination of bond valence and reverse Monte Carlo methods
    • Adams, S. and Swenson, J. Pathway models for fast ion conductors by combination of bond valence and reverse Monte Carlo methods. Solid State Ionics 154-155, 151-159 (2002).
    • (2002) Solid State Ionics , vol.154-155 , pp. 151-159
    • Adams, S.1    Swenson, J.2
  • 19
    • 84907784056 scopus 로고    scopus 로고
    • Bond valence at mixed occupancy sites. I. Regular polyhedral
    • Bosi, F. Bond valence at mixed occupancy sites. I. Regular polyhedral. Acta Cryst. B70, 864-870 (2014).
    • (2014) Acta Cryst. , vol.B70 , pp. 864-870
    • Bosi, F.1
  • 20
    • 73849117658 scopus 로고    scopus 로고
    • Recent developments in the methods and applications of the bond valence model
    • Brown, I. D. Recent developments in the methods and applications of the bond valence model. Chem. Rev. 109, 6858-6919 (2009).
    • (2009) Chem. Rev. , vol.109 , pp. 6858-6919
    • Brown, I.D.1
  • 21
    • 33750032971 scopus 로고    scopus 로고
    • From bond valence maps to energy landscapes for mobile ions in ion-conducting solids
    • Adams, S. From bond valence maps to energy landscapes for mobile ions in ion-conducting solids. Solid State Ionics 177, 1625-1630 (2006).
    • (2006) Solid State Ionics , vol.177 , pp. 1625-1630
    • Adams, S.1
  • 22
    • 33846331600 scopus 로고    scopus 로고
    • Comparison of ion sites and diffusion paths in glasses obtained by molecular dynamics simulations and bond valence analysis
    • Muller, C., Zienicke, E., Adams, S., Habasaki, J. and Maass, P. Comparison of ion sites and diffusion paths in glasses obtained by molecular dynamics simulations and bond valence analysis. Phys. Rev. B 75, 014203 (2007).
    • (2007) Phys. Rev. B , vol.75 , pp. 014203
    • Muller, C.1    Zienicke, E.2    Adams, S.3    Habasaki, J.4    Maass, P.5
  • 23
    • 64949192744 scopus 로고    scopus 로고
    • Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes
    • Adams, S. and Rao, R. P. Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes. Phys. Chem. Chem. Phys. 11, 3210-3216 (2009).
    • (2009) Phys. Chem. Chem. Phys. , vol.11 , pp. 3210-3216
    • Adams, S.1    Rao, R.P.2
  • 24
    • 80051680335 scopus 로고    scopus 로고
    • High power lithium ion battery materials by computational design
    • Adams, S. and Rao, R. P. High power lithium ion battery materials by computational design. Phys. Status Solidi A 208, 1746-1753 (2011).
    • (2011) Phys. Status Solidi A , vol.208 , pp. 1746-1753
    • Adams, S.1    Rao, R.P.2
  • 26
    • 84891831709 scopus 로고    scopus 로고
    • Physics towards next generation Li secondary batteries materials: A short review from computational materials design perspective
    • Ouyang, C. Y. and Chen, L. Q. Physics towards next generation Li secondary batteries materials: A short review from computational materials design perspective. Sci. China-Phys. Mech. Astron. 56, 2278-2292 (2013).
    • (2013) Sci. China-Phys. Mech. Astron. , vol.56 , pp. 2278-2292
    • Ouyang, C.Y.1    Chen, L.Q.2
  • 27
    • 84942159899 scopus 로고    scopus 로고
    • Inorganic Crystal Structure Database, ICSD. Karlsruhe: Fachinformationszentrum, 2008.
    • Inorganic Crystal Structure Database, ICSD. Karlsruhe: Fachinformationszentrum, 2008.
  • 29
    • 0021517430 scopus 로고
    • Ionic conductivity of and phase transition in lithium thiophosphate Li3PS4
    • Tachez, M., Malugani, J. P., Mercier, R. and Robert, G. Ionic conductivity of and phase transition in lithium thiophosphate Li3PS4. Solid State Ionics 14, 181-185 (1984).
    • (1984) Solid State Ionics , vol.14 , pp. 181-185
    • Tachez, M.1    Malugani, J.P.2    Mercier, R.3    Robert, G.4
  • 30
    • 79251594252 scopus 로고    scopus 로고
    • Crystal structure and phase transitions of the lithium ionic conductor Li3PS4
    • Homma, K. et al. Crystal structure and phase transitions of the lithium ionic conductor Li3PS4. Solid State Ionics 182, 53-58 (2011).
    • (2011) Solid State Ionics , vol.182 , pp. 53-58
    • Homma, K.1
  • 31
    • 84872767126 scopus 로고    scopus 로고
    • Anomalous High Ionic Conductivity of Nanoporous β -Li3PS4
    • Liu, Z. et al. Anomalous High Ionic Conductivity of Nanoporous β -Li3PS4. J. Am. Chem. Soc. 135, 975-978 (2013).
    • (2013) J. Am. Chem. Soc. , vol.135 , pp. 975-978
    • Liu, Z.1
  • 32
    • 2542501844 scopus 로고    scopus 로고
    • Electrochemical and structural properties of xLi2MO3(1 x)LiMn0.5Ni0.5O2 electrodes for lithium batteries (M = Ti, Mn, Zr; 0 ≤ x ≤ 0.3)
    • Kim, J. S. et al. Electrochemical and Structural Properties of xLi2MO3(1? x)LiMn0.5Ni0.5O2 Electrodes for Lithium Batteries (M = Ti, Mn, Zr; 0 ≤ x ≤ 0.3). Chem. Mater. 16, 1996-2006 (2004).
    • (2004) Chem. Mater. , vol.16 , pp. 1996-2006
    • Kim, J.S.1
  • 33
    • 0024048704 scopus 로고
    • Crystallographic and magnetic structure of Li2MnO3
    • Strobel, P. and Lambert-Andron, B. Crystallographic and magnetic structure of Li2MnO3. J. Solid State Chem. 75, 90-98 (1988).
    • (1988) J. Solid State Chem. , vol.75 , pp. 90-98
    • Strobel, P.1    Lambert-Andron, B.2
  • 34
    • 84869076259 scopus 로고    scopus 로고
    • Density functional investigation on Li2MnO3
    • Xiao, R. J., Li, H. and Chen, L. Q. Density functional investigation on Li2MnO3. Chem. Mater. 24, 4242-4251 (2012).
    • (2012) Chem. Mater. , vol.24 , pp. 4242-4251
    • Xiao, R.J.1    Li, H.2    Chen, L.Q.3
  • 35
    • 0035509065 scopus 로고    scopus 로고
    • First-principles theory of ionic diffusion with nondilute carriers
    • Van der Ven, A., Ceder, G., Asta, M. and 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
  • 36
    • 80055027037 scopus 로고    scopus 로고
    • Structure and dynamics of the fast lithium ion conductor "li7La3Zr2O12"
    • Buschmann, H. et al. Structure and dynamics of the fast lithium ion conductor "Li7La3Zr2O12". Phys. Chem. Chem. Phys. 13, 19378-19392 (2011).
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 19378-19392
    • Buschmann, H.1
  • 37
    • 13244268361 scopus 로고    scopus 로고
    • Li6ALa2Ta2O12 (A = Sr, Ba): Novel garnet-like oxides for fast lithium ion conduction
    • Thangadurai, V. and Weppner, W. Li6ALa2Ta2O12 (A = Sr, Ba): Novel garnet-like oxides for fast lithium ion conduction. Adv. Funct. Mater. 15, 107-112 (2005).
    • (2005) Adv. Funct. Mater. , vol.15 , pp. 107-112
    • Thangadurai, V.1    Weppner, W.2
  • 38
    • 35349008587 scopus 로고    scopus 로고
    • Fast lithium ion conduction in garnet-type Li7La3Zr2O12
    • Murugan, R., Thangadurai, V. and Weppner, W. Fast lithium ion conduction in garnet-type Li7La3Zr2O12. Angewandte Chemie 46, 7778-7781 (2007).
    • (2007) Angewandte Chemie , vol.46 , pp. 7778-7781
    • Murugan, R.1    Thangadurai, V.2    Weppner, W.3
  • 39
    • 68049106096 scopus 로고    scopus 로고
    • Synthesis and structure analysis of tetragonal Li7La3Zr2O12 with the garnetrelated type structure
    • Awaka, J., Kijima, N., Hayakawa, H. and Akimoto, J. Synthesis and structure analysis of tetragonal Li7La3Zr2O12 with the garnetrelated type structure. J. Solid State Chem. 182, 2046-2052 (2009).
    • (2009) J. Solid State Chem. , vol.182 , pp. 2046-2052
    • Awaka, J.1    Kijima, N.2    Hayakawa, H.3    Akimoto, J.4
  • 41
    • 80052054095 scopus 로고    scopus 로고
    • A lithium superionic conductor
    • Kamaya, N. et al. A lithium superionic conductor. Nature Mater. 10, 682-686 (2011).
    • (2011) Nature Mater. , vol.10 , pp. 682-686
    • Kamaya, N.1
  • 43
    • 84884859890 scopus 로고    scopus 로고
    • Structures, Li+ mobilities, and interfacial properties of solid electrolytes Li3PS4 and Li3PO4 from first principles
    • Lepley, N. D., Holzwarth, N. A. W. and Du, Y. A. Structures, Li+ mobilities, and interfacial properties of solid electrolytes Li3PS4 and Li3PO4 from first principles. Phys. Rev. B 88, 104103 (2013).
    • (2013) Phys. Rev. B , vol.88 , pp. 104103
    • Lepley, N.D.1    Holzwarth, N.A.W.2    Du, Y.A.3
  • 44
    • 0021517430 scopus 로고
    • Ionic conductivity of and phase transition in lithium thiophosphate Li3PS4
    • Tachez, M., Malugani, J.-P., Mercier, R. and Robert, G., Ionic conductivity of and phase transition in lithium thiophosphate Li3PS4. Solid State Ionics 14, 181-185 (1984).
    • (1984) Solid State Ionics , vol.14 , pp. 181-185
    • Tachez, M.1    Malugani, J.-P.2    Mercier, R.3    Robert, G.4
  • 45
    • 2942594262 scopus 로고    scopus 로고
    • Material design of new lithium ionic conductor, thio-LISICON, in the Li2S-P2S5 system
    • Murayama, M., Sonoyama, N., Yamada, A. and Kanno, R. Material design of new lithium ionic conductor, thio-LISICON, in the Li2S-P2S5 system. Solid State Ionics 170, 173-180 (2004).
    • (2004) Solid State Ionics , vol.170 , pp. 173-180
    • Murayama, M.1    Sonoyama, N.2    Yamada, A.3    Kanno, R.4
  • 46
    • 66649086821 scopus 로고    scopus 로고
    • Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential
    • Tran, F. and Blaha, P. Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102, 226401 (2009).
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 226401
    • Tran, F.1    Blaha, P.2
  • 47
    • 33745137071 scopus 로고    scopus 로고
    • A simple effective potential for exchange
    • Becke, A. D. and Johnson E. R. A simple effective potential for exchange. J. Chem. Phys. 124, 221101 (2006).
    • (2006) J. Chem. Phys. , vol.124 , pp. 221101
    • Becke, A.D.1    Johnson, E.R.2
  • 48
    • 25444528697 scopus 로고    scopus 로고
    • Lithium ion conductive oxysulfide, Li3PO4-Li3PS4
    • Takada, K. et al. Lithium ion conductive oxysulfide, Li3PO4-Li3PS4. Solid State Ionics 176, 2355-2359 (2005).
    • (2005) Solid State Ionics , vol.176 , pp. 2355-2359
    • Takada, K.1
  • 49
    • 0001711660 scopus 로고    scopus 로고
    • Relationship between bond valence and bond softness of alkali halides and chalcogenides
    • Adams, S. Relationship between bond valence and bond softness of alkali halides and chalcogenides. Acta Cryst. B57, 278-287 (2001).
    • (2001) Acta Cryst. , vol.B57 , pp. 278-287
    • Adams, S.1
  • 50
    • 82055197100 scopus 로고    scopus 로고
    • VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
    • Momma, K. and Izumi, F. VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Cryst. 44, 1272-1276 (2011).
    • (2011) J. Appl. Cryst. , vol.44 , pp. 1272-1276
    • Momma, K.1    Izumi, F.2
  • 51
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • Kresse, G. and Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15-50 (1996).
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 52
    • 4944232881 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P., Burke, K. and Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 78, 1396 (1997).
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.