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

Ab initio molecular dynamics simulation of lithiation-induced phase-transition of crystalline silicon

(2011) Sung Chul Jung et al.   ELECTROCHIMICA ACTA

Challenges in the development of advanced Li-ion batteries: a review

(2011) Vinodkumar Etacheri et al.   Energy & Environmental Science

A review of advanced and practical lithium battery materials

(2011) Rotem Marom et al.   JOURNAL OF MATERIALS CHEMISTRY

Structure and Properties of Li−Si Alloys: A First-Principles Study

(2011) Hyunwoo Kim et al.   Journal of Physical Chemistry C

Influence of the diameter distribution on the rate capability of silicon nanowires for lithium-ion batteries

(2011) Aurélien Gohier et al.   JOURNAL OF POWER SOURCES

Lithium-Assisted Plastic Deformation of Silicon Electrodes in Lithium-Ion Batteries: A First-Principles Theoretical Study

(2011) Kejie Zhao et al.   NANO LETTERS

Maximum Li storage in Si nanowires for the high capacity three-dimensional Li-ion battery

(2010) Kibum Kang et al.   APPLIED PHYSICS LETTERS

First principles studies of silicon as a negative electrode material for lithium-ion batteries

(2010) V. L. Chevrier et al.   CANADIAN JOURNAL OF PHYSICS

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

(2010) David C. Lonie et al.   COMPUTER PHYSICS COMMUNICATIONS

First principles study of Li–Si crystalline phases: Charge transfer, electronic structure, and lattice vibrations

(2010) V.L. Chevrier et al.   JOURNAL OF ALLOYS AND COMPOUNDS

First principles study of lithium insertion in bulk silicon

(2010) Wenhui Wan et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

First Principles Studies of Disordered Lithiated Silicon

(2010) V. L. Chevrier et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Accurate treatment of solids with the HSE screened hybrid

(2010) Thomas M. Henderson et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Phase transformation in Si from semiconducting diamond to metallicβ-Snphase in QMC and DFT under hydrostatic and anisotropic stress

(2010) R. G. Hennig et al.   PHYSICAL REVIEW B

Li-Si (Lithium-Silicon)

(2009) H. Okamoto   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

First Principles Model of Amorphous Silicon Lithiation

(2009) V. L. Chevrier et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Predicting stable stoichiometries of compounds via evolutionary global space-group optimization

(2009) Giancarlo Trimarchi et al.   PHYSICAL REVIEW B

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B