FREE-ENERGY AND ENTROPY OF DIFFUSION BY ABINITIO MOLECULAR-DYNAMICS - ALKALI IONS IN SILICON

被引：79

作者：

MILMAN, V ^{[1
]}

PAYNE, MC ^{[1
]}

HEINE, V ^{[1
]}

NEEDS, RJ ^{[1
]}

LIN, JS ^{[1
]}

LEE, MH ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,CAVENDISH LAB,CAMBRIDGE CB3 0HE,ENGLAND

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 70卷 / 19期

关键词：

D O I：

10.1103/PhysRevLett.70.2928

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have calculated the free energy of diffusion for lithium, sodium, and potassium ions in crystalline silicon by combining a thermodynamical integration method with ab initio molecular dynamics simulations. The entropy of diffusion is found to be negative, and its magnitude increases with increasing atomic size of the diffusing species.

引用

页码：2928 / 2931

页数：4

共 50 条

[1] MOLECULAR-DYNAMICS CALCULATION OF FREE-ENERGY
LUTSKO, JF
WOLF, D
YIP, S
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (10): : 6525 - 6528
[2] MOLECULAR-DYNAMICS FREE-ENERGY CALCULATION IN 4 DIMENSIONS
BEUTLER, TC
VANGUNSTEREN, WF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (02): : 1417 - 1422
[3] FREE-ENERGY EVALUATION IN THE CANONICAL MOLECULAR-DYNAMICS ENSEMBLE
BRANKA, A
PARRINELLO, M
[J]. MOLECULAR PHYSICS, 1986, 58 (05) : 989 - 993
[4] FREE-ENERGY PERTURBATION, MOLECULAR-DYNAMICS, AND HENRYS LAW
SHATTUCK, TW
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 490 - CHED
[5] INVESTIGATIONS OF SOLVATION FREE-ENERGY USING MOLECULAR-DYNAMICS SIMULATIONS
DURELL, SR
[J]. BIOPHYSICAL JOURNAL, 1993, 64 (02) : A177 - A177
[6] FREE-ENERGY DETERMINATION OF POLYPEPTIDE CONFORMATIONS GENERATED BY MOLECULAR-DYNAMICS
DINOLA, A
BERENDSEN, HJC
EDHOLM, O
[J]. MACROMOLECULES, 1984, 17 (10) : 2044 - 2050
[7] The calculation of free-energy differences by constrained molecular-dynamics simulations
den Otter, WK
Briels, WJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (11): : 4139 - 4146
[8] MOLECULAR-DYNAMICS AND ABINITIO TOTAL ENERGY CALCULATIONS
PAYNE, MC
JOANNOPOULOS, JD
ALLAN, DC
TETER, MP
VANDERBILT, DH
[J]. PHYSICAL REVIEW LETTERS, 1986, 56 (24) : 2656 - 2656
[9] GRAIN-BOUNDARY SEGREGATION FREE-ENERGY - A MOLECULAR-DYNAMICS STUDY
NAJAFABADI, R
KALONJI, G
[J]. SCRIPTA METALLURGICA, 1988, 22 (07): : 1049 - 1054
[10] MOLECULAR-DYNAMICS AND FREE-ENERGY CALCULATIONS ON THE PECULIAR BIMODAL ALKALI ION SELECTIVITY OF AN 8-SUBUNIT CAVITAND
BAYLY, CI
KOLLMAN, PA
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (02) : 697 - 703

← 1 2 3 4 5 →