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

Electrochimica Acta

Volumn 62, Issue , 2012, Pages 73-76

  Jung, Sung Chul ^a   Han, Young Kyu ^a  

^a Korea Basic Science Institute (KBSI)   (South Korea)

Author keywords

Amorphization; Density functional calculations; Lithium ion batteries; Molecular dynamics; Silicon anode

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; AB INITIO SIMULATIONS; AVERAGE NUMBERS; CRYSTALLINE SILICONS; FIRST-PRINCIPLES CALCULATION; LI ATOMS; LITHIUM-ION BATTERY; LOCAL STRUCTURE; RING STRUCTURES; SI ATOMS; SILICON ANODE;

AMORPHIZATION; AMORPHOUS SILICON; ATOMS; CALCULATIONS; CERIUM ALLOYS; CRYSTALLINE MATERIALS; DENSITY FUNCTIONAL THEORY; DYNAMICS; LITHIUM; LITHIUM COMPOUNDS; MOLECULAR DYNAMICS; SILICON; SILICON ALLOYS;

CRYSTAL ATOMIC STRUCTURE;

EID: 84856230885     PISSN: 00134686     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.electacta.2011.11.093     Document Type: Article

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