A second nearest-neighbor embedded atom method interatomic potential for Li-Si alloys

被引：164

作者：

Cui, Zhiwei ^{[1
]}

Gao, Feng ^{[1
]}

Cui, Zhihua ^{[2
]}

Qu, Jianmin ^{[1
]}

机构：

[1] Northwestern Univ, Dept Civil & Environm Engn, Evanston, IL 60208 USA

[2] Taiyuan Univ Sci & Technol, Complex Syst & Computat Intelligence Lab, Taiyuan 030024, Shanxi Province, Peoples R China

来源：

JOURNAL OF POWER SOURCES | 2012年 / 207卷

关键词：

Li-ion battery; Li-Si alloy; Modified embedded atom method; Particle swarm optimization; Disordered-ordered transition; PARTICLE SWARM OPTIMIZATION; DIFFUSION-INDUCED STRESS; ELASTIC BAND METHOD; SILICON THIN-FILM; HIGH-CAPACITY; 1ST PRINCIPLES; NEGATIVE ELECTRODE; ION BATTERIES; MODELING DIFFUSION; CHARGE-TRANSFER;

D O I：

10.1016/j.jpowsour.2012.01.145

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A second nearest-neighbor modified embedded atom method (2NN MEAM) interatomic potential for lithium-silicon (Li-Si) alloys is developed by using the particle swarm optimization (PSO) method in conjunction with ab initio calculations. It is shown that the new interatomic potential is capable of simulating the transition from disordered to ordered states of Li-Si crystalline structures, an indication of the stability and robustness of the interatomic potential at finite temperature. Examples are given to demonstrate that the new interatomic potential is also capable of predicting the material properties of both crystalline and amorphous Li-Si alloys, including the elastic modulus, compositional expansion, diffusivity of Li in Li-Si alloys, plastic yield strength, etc. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：150 / 159

页数：10

共 69 条

[31] Atomistic mechanisms of lithium insertion in amorphous silicon [J].

Huang, Shan ;

Zhu, Ting .

JOURNAL OF POWER SOURCES, 2011, 196 (07) :3664-3668

[32] The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-Ion Batteries: An Ab lnitio Molecular Dynamics Study [J].

Johari, Priya ;

Qi, Yue ;

Shenoy, Vivek B. .

NANO LETTERS, 2011, 11 (12) :5494-5500

[33] Maximum Li storage in Si nanowires for the high capacity three-dimensional Li-ion battery [J].

Kang, Kibum ;

Lee, Hyun-Seung ;

Han, Dong-Wook ;

Kim, Gil-Sung ;

Lee, Donghun ;

Lee, Geunhee ;

Kang, Yong-Mook ;

Jo, Moon-Ho .

APPLIED PHYSICS LETTERS, 2010, 96 (05)

[34] First-Principle Calculation-Assisted Structural Study on the Nanoscale Phase Transition of Si for Li-Ion Secondary Batteries [J].

Kang, Yong-Mook ;

Suh, Seung-Bum ;

Kim, Yang-Soo .

INORGANIC CHEMISTRY, 2009, 48 (24) :11631-11635

[35]

Kennedy J, 1995, 1995 IEEE INTERNATIONAL CONFERENCE ON NEURAL NETWORKS PROCEEDINGS, VOLS 1-6, P1942, DOI 10.1109/icnn.1995.488968

[36] Structure and Properties of Li-Si Alloys: A First-Principles Study [J].

Kim, Hyunwoo ;

Chou, Chia-Yun ;

Ekerdt, John G. ;

Hwang, Gyeong S. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (05) :2514-2521

[37] Atomistic Modeling of pure Mg and Mg-Al systems [J].

Kim, Young-Min ;

Kim, Nack J. ;

Lee, Byeong-Joo .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2009, 33 (04) :650-657

[38] Silicon nanowires as negative electrode for lithium-ion microbatteries [J].

Laik, Barbara ;

Eude, Laurent ;

Pereira-Ramos, Jean-Pierre ;

Cojocaru, Costel Sorin ;

Pribat, Didier ;

Rouviere, Emmanuelle .

ELECTROCHIMICA ACTA, 2008, 53 (17) :5528-5532

[39] Second nearest-neighbor modified embedded atom method potentials for bcc transition metals [J].

Lee, BJ ;

Baskes, MI ;

Kim, H ;

Cho, YK .

PHYSICAL REVIEW B, 2001, 64 (18)

[40] A modified embedded atom method interatomic potential for silicon [J].

Lee, Byeong-Joo .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2007, 31 (01) :95-104

← 1 2 3 4 5 6 7 →