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

被引：56

作者：

Chevrier, V. L. ^{[1
,2
]}

Zwanziger, J. W. ^{[2
,3
]}

Dahn, J. R. ^{[1
,2
]}

机构：

[1] Dalhousie Univ, Dept Phys & Atmospher Sci, Halifax, NS B3H 3J5, Canada

[2] Dalhousie Univ, Inst Mat Res, Halifax, NS B3H 3J5, Canada

[3] Dalhousie Univ, Dept Chem, Halifax, NS B3H 3J5, Canada

来源：

CANADIAN JOURNAL OF PHYSICS | 2009年 / 87卷 / 06期

基金：

加拿大创新基金会; 加拿大自然科学与工程研究理事会;

关键词：

GENERALIZED GRADIENT APPROXIMATION; AB-INITIO; PHASE; PSEUDOPOTENTIALS; EXCHANGE;

D O I：

10.1139/P09-031

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

An investigation of Li-Si alloys using density functional theory is presented. Various calculation methods and pseudopotentials are analyzed to best reproduce the potential versus composition curve of a Li/LixSi electrochemical cell at high temperature using the experimentally observed Li-Si phases. Total energy calculations, structural optimizations, and bulk modulus estimations were completed for the Si, Li12Si7, Li7Si3, Li13Si4, Li15Si4, Li22Si5, and Li phases. The potential plateaus of the co-existing phase regions, obtained using the projector augmented wave (PAW) method, have an average absolute error of 31 mV with respect to experiment. The Li7Si3 and Li15Si4 compositions are discussed and the Li15Si4 phase is found

引用

页码：625 / 632

页数：8

共 38 条

[1] *ABINIT, ABINIT COD COMM PROJ
[2] ZUR KENNTNIS DER PHASE LI22SI5
AXEL, H
SCHAFER, H
WEISS, A
[J]. ZEITSCHRIFT FUR NATURFORSCHUNG PART B-CHEMIE BIOCHEMIE BIOPHYSIK BIOLOGIE UND VERWANDTEN GEBIETE, 1966, B 21 (02): : 115 - &
[3] Ab initio study of lithium intercalation in metal oxides and metal dichalcogenides
Aydinol, MK
Kohan, AF
Ceder, G
Cho, K
Joannopoulos, J
[J]. PHYSICAL REVIEW B, 1997, 56 (03): : 1354 - 1365
[4] TO THE MAGNETIC-PROPERTIES OF LI2.33SI
BARVIK, I
[J]. CZECHOSLOVAK JOURNAL OF PHYSICS, 1983, 33 (12) : 1338 - 1346
[5] FINITE ELASTIC STRAIN OF CUBIC CRYSTALS
BIRCH, F
[J]. PHYSICAL REVIEW, 1947, 71 (11): : 809 - 824
[6] PROJECTOR AUGMENTED-WAVE METHOD
BLOCHL, PE
[J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
[7] First Principles Model of Amorphous Silicon Lithiation
Chevrier, V. L.
Dahn, J. R.
[J]. JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 2009, 156 (06) : A454 - A458
[8] Ab initio calculation of the lithium-tin voltage profile
Courtney, IA
Tse, JS
Mao, O
Hafner, J
Dahn, JR
[J]. PHYSICAL REVIEW B, 1998, 58 (23): : 15583 - 15588
[9] FRANK U, 1975, Z NATURFORSCH B, VB 30, P10
[10] Separable dual-space Gaussian pseudopotentials
Goedecker, S
Teter, M
Hutter, J
[J]. PHYSICAL REVIEW B, 1996, 54 (03) : 1703 - 1710

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