First-principles calculations of absolute concentrations and self-diffusion constants of vacancies in lithium

被引：92

作者：

Frank, W ^{[1
]}

Breier, U ^{[1
]}

Elsasser, C ^{[1
]}

Fahnle, M ^{[1
]}

机构：

[1] MAX PLANCK INST MET RES, INST PHYS, D-70569 STUTTGART, GERMANY

来源：

PHYSICAL REVIEW LETTERS | 1996年 / 77卷 / 03期

关键词：

D O I：

10.1103/PhysRevLett.77.518

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

For lithium the absolute concentrations of thermal monovacancies and the self-diffusion constants via vacancies are calculated ab initio using the local-density approximation in combination with the transition-state theory of diffusion, The diffusion data are in good agreement with experimental data for high temperatures.

引用

页码：518 / 521

页数：4

共 27 条

[1]

Biernacki S., 1989, Materials Science Forum, V38-41, P625, DOI 10.4028/www.scientific.net/MSF.38-41.625

[2] 1ST-PRINCIPLES CALCULATIONS OF SELF-DIFFUSION CONSTANTS IN SILICON [J].

BLOCHL, PE ;

SMARGIASSI, E ;

CAR, R ;

LAKS, DB ;

ANDREONI, W ;

PANTELIDES, ST .

PHYSICAL REVIEW LETTERS, 1993, 70 (16) :2435-2438

[3]

BREIER U, UNPUB

[4] THE THERMODYNAMICS OF CHARACTERISTIC DEFECT PARAMETERS [J].

CATLOW, CRA ;

CORISH, J ;

JACOBS, PWM ;

LIDIARD, AB .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1981, 14 (06) :L121-L125

[5] EQUILIBRIUM DEFECT CONCENTRATION IN CRYSTALLINE SODIUM [J].

FEDER, R ;

CHARBNAU, HP .

PHYSICAL REVIEW, 1966, 149 (02) :464-&

[6]

FEINAUER A, 1993, THESIS U STUTTGART

[7]

Flynn C. P., 1972, POINT DEFECTS DIFFUS

[8] ATOMIC MIGRATION IN MONATOMIC CRYSTALS [J].

FLYNN, CP .

PHYSICAL REVIEW, 1968, 171 (03) :682-&

[9] PROPERTIES OF MONOVACANCIES AND SELF-INTERSTITIALS IN BCC LI - AN AB-INITIO PSEUDOPOTENTIAL STUDY [J].

FRANK, W ;

BREIER, U ;

ELSASSER, C ;

FAHNLE, M .

PHYSICAL REVIEW B, 1993, 48 (10) :7676-7678

[10] AB-INITIO FORCE-CONSTANT METHOD FOR PHONON DISPERSIONS IN ALKALI-METALS [J].

FRANK, W ;

ELSASSER, C ;

FAHNLE, M .

PHYSICAL REVIEW LETTERS, 1995, 74 (10) :1791-1794

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