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Volumn 118, Issue 31, 2014, Pages 17247-17253

Atomistic mechanisms of phase boundary evolution during initial lithiation of crystalline silicon

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE MATERIALS; LITHIUM; LITHIUM COMPOUNDS; MOLECULAR DYNAMICS; PHASE BOUNDARIES; SILICON;

EID: 84905833762     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp502523t     Document Type: Article
Times cited : (56)

References (47)
  • 1
    • 11644298091 scopus 로고
    • Mechanisms for Lithium Insertion in Carbonaceous Materials
    • Dahn, J. R.; Zheng, T.; Liu, Y. H.; Xue, J. S. Mechanisms for Lithium Insertion in Carbonaceous Materials Science 1995, 270, 590-593
    • (1995) Science , vol.270 , pp. 590-593
    • Dahn, J.R.1    Zheng, T.2    Liu, Y.H.3    Xue, J.S.4
  • 2
    • 0035890440 scopus 로고    scopus 로고
    • Issues and Challenges Facing Recharcheable Lithium Batteries
    • Tarascon, J. M.; Armand, M. Issues and Challenges Facing Recharcheable Lithium Batteries Nature 2001, 414, 359-367
    • (2001) Nature , vol.414 , pp. 359-367
    • Tarascon, J.M.1    Armand, M.2
  • 5
    • 34548403342 scopus 로고    scopus 로고
    • Practical Silicon-Based Composite Anodes for Lithium-Ion Batteries: Fundamental and Technological Features
    • Dimov, N.; Xia, Y.; Yoshio, M. Practical Silicon-Based Composite Anodes for Lithium-Ion Batteries: Fundamental and Technological Features J. Power Sources 2007, 171, 886-893
    • (2007) J. Power Sources , vol.171 , pp. 886-893
    • Dimov, N.1    Xia, Y.2    Yoshio, M.3
  • 6
    • 34748909541 scopus 로고    scopus 로고
    • Reversible High Capacity Nanocomposites Anodes of Si/C/SWNTs for Rechargeable Li-Ion Batteries
    • Wang, W.; Kumta, P. N. Reversible High Capacity Nanocomposites Anodes of Si/C/SWNTs for Rechargeable Li-Ion Batteries J. Power Sources 2007, 172, 650-658
    • (2007) J. Power Sources , vol.172 , pp. 650-658
    • Wang, W.1    Kumta, P.N.2
  • 9
  • 11
    • 77956429491 scopus 로고    scopus 로고
    • Lithium Insertion in Silicon Nanowires: An Ab Initio Study
    • Zhang, Q.; Zhang, W.; Wan, W.; Cui, Y.; Wang, E. Lithium Insertion in Silicon Nanowires: An Ab Initio Study Nano Lett. 2010, 10, 3243-3249
    • (2010) Nano Lett. , vol.10 , pp. 3243-3249
    • Zhang, Q.1    Zhang, W.2    Wan, W.3    Cui, Y.4    Wang, E.5
  • 12
    • 1842666633 scopus 로고    scopus 로고
    • A Vacuum Deposited Si Film Having a Li Extraction Capacity over 2000 mAh/g with a Long Cycle Life
    • Takamura, T.; Ohara, S.; Uehara, M.; Suzuki, J.; Sekine, K. A Vacuum Deposited Si Film Having a Li Extraction Capacity Over 2000 mAh/g with a Long Cycle Life J. Power Sources 2004, 129, 96-100
    • (2004) J. Power Sources , vol.129 , pp. 96-100
    • Takamura, T.1    Ohara, S.2    Uehara, M.3    Suzuki, J.4    Sekine, K.5
  • 14
    • 77956223492 scopus 로고    scopus 로고
    • Analysis of Lithium Insertion/Deinsertion in a Silicon Electrode Particle at Room Temperature
    • Chandrasekaran, R.; Magasinski, A.; Yushin, G.; Fuller, T. F. Analysis of Lithium Insertion/Deinsertion in a Silicon Electrode Particle at Room Temperature J. Electrochem. Soc. 2010, 157, A1139-A1151
    • (2010) J. Electrochem. Soc. , vol.157
    • Chandrasekaran, R.1    Magasinski, A.2    Yushin, G.3    Fuller, T.F.4
  • 15
    • 77950858473 scopus 로고    scopus 로고
    • First Principles Study of Li-Si Crytalline Phases: Charge Transfer, Electronic Structure, and Lattice Vibrations
    • Chevrier, V. L.; Zwanziger, J. W.; Dahn, J. R. First Principles Study of Li-Si Crytalline Phases: Charge Transfer, Electronic Structure, and Lattice Vibrations J. Alloys Compd. 2010, 496, 25-36
    • (2010) J. Alloys Compd. , vol.496 , pp. 25-36
    • Chevrier, V.L.1    Zwanziger, J.W.2    Dahn, J.R.3
  • 16
    • 79952672319 scopus 로고    scopus 로고
    • Structure and Properties of Li-Si Alloys: A First-Principles Study
    • Kim, H.; Chou, C. Y.; Ekerdt, J. G.; Hwang, G. S. Structure and Properties of Li-Si Alloys: A First-Principles Study J. Phys. Chem. C 2011, 115, 2514-2521
    • (2011) J. Phys. Chem. C , vol.115 , pp. 2514-2521
    • Kim, H.1    Chou, C.Y.2    Ekerdt, J.G.3    Hwang, G.S.4
  • 17
    • 77949385541 scopus 로고    scopus 로고
    • A Surface Locking Instability for Atomic Intercalation into a Solid Electrode
    • Haftbaradaran, H.; Gao, H.; Curtin, W. A. A Surface Locking Instability for Atomic Intercalation into a Solid Electrode Appl. Phys. Lett. 2010, 96, 1-3
    • (2010) Appl. Phys. Lett. , vol.96 , pp. 1-3
    • Haftbaradaran, H.1    Gao, H.2    Curtin, W.A.3
  • 18
    • 77953128331 scopus 로고    scopus 로고
    • Elastic Softening of Amorphous and Crystalline Li-Si Phases with Increasing Li Concentration: A First-Principles Study
    • Shenoy, V. B.; Johari, P.; Qi, Y. Elastic Softening of Amorphous and Crystalline Li-Si Phases with Increasing Li Concentration: A First-Principles Study J. Power Sources 2010, 195, 6825-6830
    • (2010) J. Power Sources , vol.195 , pp. 6825-6830
    • Shenoy, V.B.1    Johari, P.2    Qi, Y.3
  • 19
    • 79960253438 scopus 로고    scopus 로고
    • Lithium-Assisted Plastic Deformation of Silicon Electrodes in Lithium-Ion Batteries: A First-Principles Theoretical Study
    • Zhao, K.; Wang, W. L.; Gregoire, J.; Pharr, M.; Suo, Z.; Vlassak, J. J.; Kaxiras, E. Lithium-Assisted Plastic Deformation of Silicon Electrodes in Lithium-Ion Batteries: A First-Principles Theoretical Study Nano Lett. 2011, 11, 2962-2967
    • (2011) Nano Lett. , vol.11 , pp. 2962-2967
    • Zhao, K.1    Wang, W.L.2    Gregoire, J.3    Pharr, M.4    Suo, Z.5    Vlassak, J.J.6    Kaxiras, E.7
  • 20
    • 77958008452 scopus 로고    scopus 로고
    • On the Nature and Behavior of Li Atoms in Si: A First Principles Study
    • Kim, H.; Kweon, K. E.; Chou, C. Y.; Ekerdt, J. G.; Hwang, G. S. On the Nature and Behavior of Li Atoms in Si: A First Principles Study J. Phys. Chem. C 2010, 114, 17942-17946
    • (2010) J. Phys. Chem. C , vol.114 , pp. 17942-17946
    • Kim, H.1    Kweon, K.E.2    Chou, C.Y.3    Ekerdt, J.G.4    Hwang, G.S.5
  • 21
    • 84856230885 scopus 로고    scopus 로고
    • Ab Initio Molecular Dynamics Simulations of Lithium-Induced Phase-Transition of Crystalline Silicon
    • Jung, S. C.; Han, Y. K. Ab Initio Molecular Dynamics Simulations of Lithium-Induced Phase-Transition of Crystalline Silicon Electrochim. Acta 2012, 62, 73-76
    • (2012) Electrochim. Acta , vol.62 , pp. 73-76
    • Jung, S.C.1    Han, Y.K.2
  • 22
    • 84866340372 scopus 로고    scopus 로고
    • Kinetics of Lithiation of Crystalline Silicon Electrodes of Lithium-Ion Batteries
    • Pharr, M.; Zhao, K.; Wang, X.; Suo, Z.; Vlassak, J. J. Kinetics of Lithiation of Crystalline Silicon Electrodes of Lithium-Ion Batteries Nano Lett. 2012, 12, 5039-5047
    • (2012) Nano Lett. , vol.12 , pp. 5039-5047
    • Pharr, M.1    Zhao, K.2    Wang, X.3    Suo, Z.4    Vlassak, J.J.5
  • 23
    • 65449160498 scopus 로고    scopus 로고
    • First Principles Model of Amorphous Silicon Lithiation
    • Chevrier, V. L.; Dahn, J. R. First Principles Model of Amorphous Silicon Lithiation J. Electrochem. Soc. 2009, 156, A454-A458
    • (2009) J. Electrochem. Soc. , vol.156
    • Chevrier, V.L.1    Dahn, J.R.2
  • 24
    • 84857284870 scopus 로고    scopus 로고
    • Dynamics Aspects of Lithiation of a Nanosized Silicon Cluster
    • Okamoto, Y. Dynamics Aspects of Lithiation of a Nanosized Silicon Cluster J. Phys. Chem. C 2011, 115, 25160-25164
    • (2011) J. Phys. Chem. C , vol.115 , pp. 25160-25164
    • Okamoto, Y.1
  • 25
    • 77949466983 scopus 로고    scopus 로고
    • Controlling Diffusion of Lithium in Silicon Nanostructures
    • Chan, T. L.; Chelikowsky, J. R. Controlling Diffusion of Lithium in Silicon Nanostructures Nano Lett. 2010, 10, 821-825
    • (2010) Nano Lett. , vol.10 , pp. 821-825
    • Chan, T.L.1    Chelikowsky, J.R.2
  • 26
    • 83655190534 scopus 로고    scopus 로고
    • The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-Ion Batteries: An Ab Initio Molecular Dynamics Study
    • Johari, P.; Qi, Y.; Shenoy, V. B. The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-Ion Batteries: An Ab Initio Molecular Dynamics Study Nano Lett. 2011, 11, 5494-5500
    • (2011) Nano Lett. , vol.11 , pp. 5494-5500
    • Johari, P.1    Qi, Y.2    Shenoy, V.B.3
  • 27
    • 67649967717 scopus 로고    scopus 로고
    • Real-Time NMR Investigations of Structural Changes in Silicon Electrodes for Lithium-Ion Batteries
    • Key, B.; Bhattacharyya, R.; Morcrette, M.; Seznec, V.; Tarascon, J. M.; Grey, C. P. Real-Time NMR Investigations of Structural Changes in Silicon Electrodes for Lithium-Ion Batteries J. Am. Chem. Soc. 2009, 131, 9239-9249
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 9239-9249
    • Key, B.1    Bhattacharyya, R.2    Morcrette, M.3    Seznec, V.4    Tarascon, J.M.5    Grey, C.P.6
  • 28
    • 79952003748 scopus 로고    scopus 로고
    • NMR Investigations on the Lithiation and Delithiation of Nanosilicon-Based Anodes for Li-Ion Batteries
    • Trill, J.-H.; Tao, C.; Winter, M.; Passerini, S.; Eckert, H. NMR Investigations on the Lithiation and Delithiation of Nanosilicon-Based Anodes for Li-Ion Batteries J. Solid State Electrochem. 2010, 15, 349-356
    • (2010) J. Solid State Electrochem. , vol.15 , pp. 349-356
    • Trill, J.-H.1    Tao, C.2    Winter, M.3    Passerini, S.4    Eckert, H.5
  • 30
    • 79960218035 scopus 로고    scopus 로고
    • Anomalous Shape Changes of Silicon Nanopillars by Electrochemical Lithiation
    • Lee, S. W.; McDowell, M. T.; Choi, J. W.; Cui, Y. Anomalous Shape Changes of Silicon Nanopillars by Electrochemical Lithiation Nano Lett. 2011, 11, 3034-3039
    • (2011) Nano Lett. , vol.11 , pp. 3034-3039
    • Lee, S.W.1    McDowell, M.T.2    Choi, J.W.3    Cui, Y.4
  • 31
    • 79251593803 scopus 로고    scopus 로고
    • Atomistic Mechanisms of Lithium Insertion in Amorphous Silicon
    • Huang, S.; Zhu, T. Atomistic Mechanisms of Lithium Insertion in Amorphous Silicon J. Power Sources 2011, 196, 3664-3668
    • (2011) J. Power Sources , vol.196 , pp. 3664-3668
    • Huang, S.1    Zhu, T.2
  • 32
    • 79961096465 scopus 로고    scopus 로고
    • Real-Time Measurement of Stress and Damage Evolution during Initial Lithiation of Crytalline Silicon
    • Chon, M. J.; Sethuraman, V. A.; McCormick, A.; Srinivasan, V.; Guduru, P. R. Real-Time Measurement of Stress and Damage Evolution during Initial Lithiation of Crytalline Silicon Phys. Rev. Lett. 2011, 107, 1-4
    • (2011) Phys. Rev. Lett. , vol.107 , pp. 1-4
    • Chon, M.J.1    Sethuraman, V.A.2    McCormick, A.3    Srinivasan, V.4    Guduru, P.R.5
  • 33
    • 0037465265 scopus 로고    scopus 로고
    • Electrochemically-Driven Solid-State Amorphization in Lithium-Silicon Alloys and Implications for Lithium Storage
    • Limthongkul, P.; Jang, Y. I.; Dudney, N. J.; Chiang, Y. M. Electrochemically-Driven Solid-State Amorphization in Lithium-Silicon Alloys and Implications for Lithium Storage Acta Mater. 2003, 51, 1103-1113
    • (2003) Acta Mater. , vol.51 , pp. 1103-1113
    • Limthongkul, P.1    Jang, Y.I.2    Dudney, N.J.3    Chiang, Y.M.4
  • 34
    • 0038686005 scopus 로고    scopus 로고
    • Electrochemically-Driven Solid-State Amorphization in Lithium-Metal Anodes
    • Limthongkul, P.; Jang, Y.-I.; Dudney, N. J.; Chiang, Y.-M. Electrochemically-Driven Solid-State Amorphization in Lithium-Metal Anodes J. Power Sources 2003, 119-121, 604-609
    • (2003) J. Power Sources , vol.119-121 , pp. 604-609
    • Limthongkul, P.1    Jang, Y.-I.2    Dudney, N.J.3    Chiang, Y.-M.4
  • 35
    • 84865726793 scopus 로고    scopus 로고
    • First Principles Simulations of the Electrochemical Lithiation and Delithation of Faceted Crytalline Silicon
    • Chan, M. K. Y.; Wolverton, C.; Greeley, J. P. First Principles Simulations of the Electrochemical Lithiation and Delithation of Faceted Crytalline Silicon J. Am. Chem. Soc. 2012, 134, 14362-14374
    • (2012) J. Am. Chem. Soc. , vol.134 , pp. 14362-14374
    • Chan, M.K.Y.1    Wolverton, C.2    Greeley, J.P.3
  • 37
    • 84863116549 scopus 로고    scopus 로고
    • Concurrent Reaction and Plasticity during Initial Lithiation of Crystalline Silicon in Lithium-Ion Batteries
    • Zhao, K.; Pharr, M.; Wan, Q.; Wang, W. L.; Kaxiras, E.; Vlassak, J. J.; Suo, Z. Concurrent Reaction and Plasticity during Initial Lithiation of Crystalline Silicon in Lithium-Ion Batteries J. Electrochem. Soc. 2012, 159, A238-A243
    • (2012) J. Electrochem. Soc. , vol.159
    • Zhao, K.1    Pharr, M.2    Wan, Q.3    Wang, W.L.4    Kaxiras, E.5    Vlassak, J.J.6    Suo, Z.7
  • 38
    • 84867869864 scopus 로고    scopus 로고
    • Diffusion of Lithium in Bulk Amorphous Silicon: A Theoretical Study
    • Tritsaris, G. A.; Zhao, K.; Okeke, O. U.; Kaxiras, E. Diffusion of Lithium in Bulk Amorphous Silicon: A Theoretical Study J. Phys. Chem. C 2012, 116, 22212-22216
    • (2012) J. Phys. Chem. C , vol.116 , pp. 22212-22216
    • Tritsaris, G.A.1    Zhao, K.2    Okeke, O.U.3    Kaxiras, E.4
  • 39
    • 79961025152 scopus 로고    scopus 로고
    • Effect of Electrolytes on the Structure and Evolution of the Solid Electrolyte Interphase (SEI) in Li-Ion Batteries: A Molecular Dynamics Study
    • Kim, S.-P.; van Duin, A. C.T.; Shenoy, V. B. Effect of Electrolytes on the Structure and Evolution of the Solid Electrolyte Interphase (SEI) in Li-Ion Batteries: A Molecular Dynamics Study J. Power Sources 2011, 196, 8590-8597
    • (2011) J. Power Sources , vol.196 , pp. 8590-8597
    • Kim, S.-P.1    Van Duin, A.C.T.2    Shenoy, V.B.3
  • 41
    • 33744635237 scopus 로고
    • Preparation, Structure, Dynamics, and Energetics of Amorphous Silicon: A Molecular-Dynamics Study
    • Luedtke, W. D.; Landman, U. Preparation, Structure, Dynamics, and Energetics of Amorphous Silicon: A Molecular-Dynamics Study Phys. Rev. B 1989, 40, 1164-1174
    • (1989) Phys. Rev. B , vol.40 , pp. 1164-1174
    • Luedtke, W.D.1    Landman, U.2
  • 43
    • 0041182094 scopus 로고
    • Diffusion of Li in Si at High T and the Isotope Effect
    • Pell, E. M. Diffusion of Li in Si at High T and the Isotope Effect Phys. Rev. Lett. 1960, 119, 1014-1021
    • (1960) Phys. Rev. Lett. , vol.119 , pp. 1014-1021
    • Pell, E.M.1
  • 45
    • 84905814364 scopus 로고
    • Charge Equilibrium for Molecular Dynamics Simulations
    • Rappe, A. K.; Goddard, W. A., III. Charge Equilibrium for Molecular Dynamics Simulations J. Phys. Chem. 1991, 95, 1437-1439
    • (1991) J. Phys. Chem. , vol.95 , pp. 1437-1439
    • Rappe, A.K.1    Goddard III, W.A.2
  • 46
    • 1242329035 scopus 로고    scopus 로고
    • Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minium Energy Paths and Saddle Points
    • Henkelman, G.; Jonsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minium Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9978-9985
    • (2000) J. Chem. Phys. , vol.113 , pp. 9978-9985
    • Henkelman, G.1    Jonsson, H.2
  • 47
    • 0142091708 scopus 로고    scopus 로고
    • First-Principles Calculations on the Structure of Hydrogen Aggregates in Silicon and Diamond
    • Martsinovich, N.; Heggie, M. I.; Ewels, C. P. First-Principles Calculations on the Structure of Hydrogen Aggregates in Silicon and Diamond J. Phys.: Condens. Matter 2003, 15, S2815-S2824
    • (2003) J. Phys.: Condens. Matter , vol.15
    • Martsinovich, N.1    Heggie, M.I.2    Ewels, C.P.3


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