FREE-ENERGIES OF POINT-DEFECTS IN SODIUM FROM FIRST-PRINCIPLES MOLECULAR-DYNAMICS SIMULATIONS

被引：30

作者：

SMARGIASSI, E ^{[1
]}

MADDEN, PA ^{[1
]}

机构：

[1] UNIV OXFORD,PHYS CHEM LAB,OXFORD OX1 3QZ,ENGLAND

来源：

PHYSICAL REVIEW B | 1995年 / 51卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.51.129

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The formation free energies of the major point defects in sodium are calculated from first-principles (or ab initio$) molecular-dynamics simulations, which allow for an accurate representation of the electron density around the defect site. Values are obtained for the vacancy, divacancy, and interstitial for a range of temperatures. The vacancy is found to have the lowest free energy of formation at all temperatures except possibly close to the melting point. Vacancies are found to experience an attractive interaction and may stay bound to each other, to form a divacancy, for a significant period of time. Contrary to previous expectations it is found that at temperatures close to the melting point the interstitial may have a significant presence. © 1995 The American Physical Society.

引用

页码：129 / 136

页数：8

共 50 条

[1] Free energies of point defects in sodium from first-principles molecular-dynamics simulations
Smargiassi, E.
Madden, P. A.
Physical Review D Particles, Fields, Gravitation and Cosmology, 1995, 51 (04):
[2] DIFFUSION AND INTERACTIONS OF POINT-DEFECTS IN SILICON - MOLECULAR-DYNAMICS SIMULATIONS
GILMER, GH
DELARUBIA, TD
STOCK, DM
JARAIZ, M
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 1995, 102 (1-4): : 247 - 255
[3] MOLECULAR-DYNAMICS SIMULATIONS - TECHNIQUES, EXPERIMENTAL BASIS AND DETERMINATION OF FREE-ENERGIES
VANGUNSTEREN, WF
JOURNAL OF MOLECULAR GRAPHICS, 1986, 4 (03): : 181 - 181
[4] PRECISION OF FREE-ENERGIES CALCULATED BY MOLECULAR-DYNAMICS SIMULATIONS OF PEPTIDES IN SOLUTION
HERMANS, J
YUN, RH
ANDERSON, AG
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1992, 13 (04) : 429 - 442
[5] THE CALCULATION OF FREE-ENERGIES OF POINT-DEFECTS IN IONIC-CRYSTALS
HARDING, JH
PHYSICA B & C, 1985, 131 (1-3): : 13 - 26
[6] FREE-ENERGY CALCULATIONS IN SOLIDS FROM FIRST-PRINCIPLES MOLECULAR-DYNAMICS - VACANCY FORMATION IN SODIUM
SMARGIASSI, E
MADDEN, PA
PHYSICAL REVIEW B, 1995, 51 (01) : 117 - 128
[7] Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations
P. Entel
R. Meyer
K. Kadau
H.C. Herper
E. Hoffmann
The European Physical Journal B - Condensed Matter and Complex Systems, 1998, 5 : 379 - 388
[8] Martensitic transformations: first-principles calculations combined with molecular-dynamics simulations
Entel, P
Meyer, R
Kadau, K
Herper, HC
Hoffmann, E
EUROPEAN PHYSICAL JOURNAL B, 1998, 5 (03): : 379 - 388
[9] First-principles molecular-dynamics simulations of etching process by OH molecules
Goto, Hidekazu, 2000, Osaka Univ, Osaka, Japan (50):
[10] FREE-ENERGIES, STRUCTURES, AND DIFFUSION OF POINT-DEFECTS IN SI USING AN EMPIRICAL POTENTIAL
UNGAR, PJ
HALICIOGLU, T
TILLER, WA
PHYSICAL REVIEW B, 1994, 50 (11): : 7344 - 7357

← 1 2 3 4 5 →