Structures, phase stabilities, and electrical potentials of Li-Si battery anode materials

Tipton, William W.; Bealing, Clive R.; Mathew, Kiran; Hennig, Richard G.

doi:10.1103/PhysRevB.87.184114

Structures, phase stabilities, and electrical potentials of Li-Si battery anode materials

Journal Article · Wed May 01 04:00:00 EDT 2013 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.87.184114· OSTI ID:1387780

Tipton, William W.; Bealing, Clive R.; Mathew, Kiran; Hennig, Richard G.

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Materials Center at Cornell (EMC2)

Sponsoring Organization:: USDOE SC Office of Basic Energy Sciences (SC-22)

DOE Contract Number:: SC0001086

OSTI ID:: 1387780

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 18 Vol. 87; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (48)

Comparison of screened hybrid density functional theory to diffusion Monte Carlo in calculations of total energies of silicon phases and defects Batista, Enrique R.; Heyd, Jochen; Hennig, Richard G. Physical Review B, Vol. 74, Issue 12 https://doi.org/10.1103/PhysRevB.74.121102	journal	September 2006
Structure and chemical bonding in zintl-phases containing lithium Nesper, Reinhard Progress in Solid State Chemistry, Vol. 20, Issue 1 https://doi.org/10.1016/0079-6786(90)90006-2	journal	January 1990
Accurate treatment of solids with the HSE screened hybrid Henderson, Thomas M.; Paier, Joachim; Scuseria, Gustavo E. physica status solidi (b), Vol. 248, Issue 4 https://doi.org/10.1002/pssb.201046303	journal	October 2010
Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides Aydinol, M. K.; Kohan, A. F.; Ceder, G. Physical Review B, Vol. 56, Issue 3 https://doi.org/10.1103/PhysRevB.56.1354	journal	July 1997
Molecular Geometry Optimization with a Genetic Algorithm Deaven, D. M.; Ho, K. M. Physical Review Letters, Vol. 75, Issue 2 https://doi.org/10.1103/PhysRevLett.75.288	journal	July 1995
Ab initio Ti-Zr-Ni phase diagram predicts stability of icosahedral TiZrNi quasicrystals Hennig, R. G.; Carlsson, A. E.; Kelton, K. F. Physical Review B, Vol. 71, Issue 14 https://doi.org/10.1103/PhysRevB.71.144103	journal	April 2005
Predicting stable stoichiometries of compounds via evolutionary global space-group optimization Trimarchi, Giancarlo; Freeman, Arthur J.; Zunger, Alex Physical Review B, Vol. 80, Issue 9 https://doi.org/10.1103/PhysRevB.80.092101	journal	September 2009
Evolutionary programming techniques for predicting inorganic crystal structures Bush, T. S.; Catlow, C. R. A.; Battle, P. D. Journal of Materials Chemistry, Vol. 5, Issue 8 https://doi.org/10.1039/jm9950501269	journal	January 1995
XtalOpt: An open-source evolutionary algorithm for crystal structure prediction Lonie, David C.; Zurek, Eva Computer Physics Communications, Vol. 182, Issue 2 https://doi.org/10.1016/j.cpc.2010.07.048	journal	February 2011
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Li-Si (Lithium-Silicon) Okamoto, H. Journal of Phase Equilibria and Diffusion, Vol. 30, Issue 1 https://doi.org/10.1007/s11669-008-9431-8	journal	January 2009
Phase transformation in Si from semiconducting diamond to metallic β -Sn phase in QMC and DFT under hydrostatic and anisotropic stress Hennig, R. G.; Wadehra, A.; Driver, K. P. Physical Review B, Vol. 82, Issue 1 https://doi.org/10.1103/PhysRevB.82.014101	journal	July 2010
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 123, Issue 17 https://doi.org/10.1063/1.2085170	journal	November 2005
The Electrical Properties of Black Phosphorus Keyes, Robert W. Physical Review, Vol. 92, Issue 3 https://doi.org/10.1103/PhysRev.92.580	journal	November 1953
Chemical diffusion in intermediate phases in the lithium-silicon system Wen, C. John; Huggins, Robert A. Journal of Solid State Chemistry, Vol. 37, Issue 3, p. 271-278 https://doi.org/10.1016/0022-4596(81)90487-4	journal	May 1981
Challenges in the development of advanced Li-ion batteries: a review Etacheri, Vinodkumar; Marom, Rotem; Elazari, Ran Energy & Environmental Science, Vol. 4, Issue 9 https://doi.org/10.1039/c1ee01598b	journal	January 2011
First principles studies of silicon as a negative electrode material for lithium-ion batteries Chevrier, V. L.; Zwanziger, J. W.; Dahn, J. R. Canadian Journal of Physics, Vol. 87, Issue 6 https://doi.org/10.1139/P09-031	journal	June 2009
Influence of the diameter distribution on the rate capability of silicon nanowires for lithium-ion batteries Gohier, Aurélien; Laïk, Barbara; Pereira-Ramos, Jean-Pierre Journal of Power Sources, Vol. 203 https://doi.org/10.1016/j.jpowsour.2011.12.023	journal	April 2012
Structure and Properties of Li−Si Alloys: A First-Principles Study Kim, Hyunwoo; Chou, Chia-Yun; Ekerdt, John G. The Journal of Physical Chemistry C, Vol. 115, Issue 5 https://doi.org/10.1021/jp1083899	journal	December 2010
First Principles Studies of Disordered Lithiated Silicon Chevrier, V. L.; Dahn, J. R. Journal of The Electrochemical Society, Vol. 157, Issue 4 https://doi.org/10.1149/1.3294772	journal	January 2010
Model of vitreous SiO 2 generated by an ab initio molecular-dynamics quench from the melt Sarnthein, Johannes; Pasquarello, Alfredo; Car, Roberto Physical Review B, Vol. 52, Issue 17 https://doi.org/10.1103/PhysRevB.52.12690	journal	November 1995
A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction Abraham, N. L.; Probert, M. I. J. Physical Review B, Vol. 73, Issue 22 https://doi.org/10.1103/PhysRevB.73.224104	journal	June 2006
First principles study of lithium insertion in bulk silicon Wan, Wenhui; Zhang, Qianfan; Cui, Yi Journal of Physics: Condensed Matter, Vol. 22, Issue 41 https://doi.org/10.1088/0953-8984/22/41/415501	journal	September 2010
Nano- and bulk-silicon-based insertion anodes for lithium-ion secondary cells Kasavajjula, Uday; Wang, Chunsheng; Appleby, A. John Journal of Power Sources, Vol. 163, Issue 2, p. 1003-1039 https://doi.org/10.1016/j.jpowsour.2006.09.084	journal	January 2007
Screened hybrid density functionals applied to solids Paier, J.; Marsman, M.; Hummer, K. The Journal of Chemical Physics, Vol. 124, Issue 15 https://doi.org/10.1063/1.2187006	journal	April 2006
Lithium monosilicide (LiSi), a low-dimensional silicon-based material prepared by high pressure synthesis: NMR and vibrational spectroscopy and electrical properties characterization Stearns, Linda A.; Gryko, Jan; Diefenbacher, Jason Journal of Solid State Chemistry, Vol. 173, Issue 1 https://doi.org/10.1016/S0022-4596(03)00045-8	journal	June 2003
High-performance lithium battery anodes using silicon nanowires Chan, Candace K.; Peng, Hailin; Liu, Gao Nature Nanotechnology, Vol. 3, Issue 1, p. 31-35 https://doi.org/10.1038/nnano.2007.411	journal	December 2007
A review of advanced and practical lithium battery materials Marom, Rotem; Amalraj, S. Francis; Leifer, Nicole Journal of Materials Chemistry, Vol. 21, Issue 27 https://doi.org/10.1039/c0jm04225k	journal	January 2011
An In Situ X-Ray Diffraction Study of the Reaction of Li with Crystalline Si Li, Jing; Dahn, J. R. Journal of The Electrochemical Society, Vol. 154, Issue 3 https://doi.org/10.1149/1.2409862	journal	January 2007
First principles study of Li–Si crystalline phases: Charge transfer, electronic structure, and lattice vibrations Chevrier, V. L.; Zwanziger, J. W.; Dahn, J. R. Journal of Alloys and Compounds, Vol. 496, Issue 1-2 https://doi.org/10.1016/j.jallcom.2010.01.142	journal	April 2010
The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation Woodley, Scott M.; Battle, Peter D.; Gale, Julian D. Physical Chemistry Chemical Physics, Vol. 1, Issue 10 https://doi.org/10.1039/a901227c	journal	January 1999
Ab initio molecular dynamics simulation of lithiation-induced phase-transition of crystalline silicon Jung, Sung Chul; Han, Young-Kyu Electrochimica Acta, Vol. 62 https://doi.org/10.1016/j.electacta.2011.11.093	journal	February 2012
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Maximum Li storage in Si nanowires for the high capacity three-dimensional Li-ion battery Kang, Kibum; Lee, Hyun-Seung; Han, Dong-Wook Applied Physics Letters, Vol. 96, Issue 5 https://doi.org/10.1063/1.3299006	journal	February 2010
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
USPEX—Evolutionary crystal structure prediction Glass, Colin W.; Oganov, Artem R.; Hansen, Nikolaus Computer Physics Communications, Vol. 175, Issue 11-12 https://doi.org/10.1016/j.cpc.2006.07.020	journal	December 2006
Electrochemically-driven solid-state amorphization in lithium-silicon alloys and implications for lithium storage Limthongkul, Pimpa; Jang, Young-Il; Dudney, Nancy J. Acta Materialia, Vol. 51, Issue 4 https://doi.org/10.1016/S1359-6454(02)00514-1	journal	February 2003
First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications Oganov, Artem R.; Glass, Colin W. The Journal of Chemical Physics, Vol. 124, Issue 24 https://doi.org/10.1063/1.2210932	journal	June 2006
First Principles Model of Amorphous Silicon Lithiation Chevrier, V. L.; Dahn, J. R. Journal of The Electrochemical Society, Vol. 156, Issue 6 https://doi.org/10.1149/1.3111037	journal	January 2009
Structural Changes in Silicon Anodes during Lithium Insertion/Extraction Obrovac, M. N.; Christensen, Leif Electrochemical and Solid-State Letters, Vol. 7, Issue 5 https://doi.org/10.1149/1.1652421	journal	January 2004
To the magnetic properties of Li2·33Si Barvík, I. Czechoslovak Journal of Physics, Vol. 33, Issue 12 https://doi.org/10.1007/BF01590223	journal	December 1983
Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries Johnston, Roy L. Dalton Transactions, Issue 22 https://doi.org/10.1039/b305686d	journal	January 2003
Amorphous-silicon formation by rapid quenching: A molecular-dynamics study Kluge, Mark D.; Ray, John R.; Rahman, Aneesur Physical Review B, Vol. 36, Issue 8 https://doi.org/10.1103/PhysRevB.36.4234	journal	September 1987
Lithium-Assisted Plastic Deformation of Silicon Electrodes in Lithium-Ion Batteries: A First-Principles Theoretical Study Zhao, Kejie; Wang, Wei L.; Gregoire, John Nano Letters, Vol. 11, Issue 7 https://doi.org/10.1021/nl201501s	journal	July 2011

Similar Records

Kinetic Stabilization of Ordered Intermetallic Phases as Fuel Cell Anode Materials

Journal Article · Thu Sep 09 00:00:00 EDT 2010 · Journal of Physical Chemistry. C · OSTI ID:1380358

Improving Interface Stability of Si Anodes by Mg Coating in Li-Ion Batteries

Journal Article · Mon Nov 23 19:00:00 EST 2020 · ACS Applied Energy Materials · OSTI ID:1760655

Stabilization of Silicon Anode for Li-Ion Batteries

Journal Article · Mon Aug 02 00:00:00 EDT 2010 · Journal of the Electrochemical Society, 157(10):A1047-A1051 · OSTI ID:988656

Related Subjects

catalysis (heterogeneous)
catalysis (homogeneous)
charge transport
defects
energy storage (including batteries and capacitors)
hydrogen and fuel cells
materials and chemistry by design
membrane
synthesis (novel materials)
synthesis (scalable processing)
synthesis (self-assembly)

Structures, phase stabilities, and electrical potentials of Li-Si battery anode materials

Citation Formats

References (48)

Similar Records

Related Subjects