VACANCY MIGRATION RATES BY MOLECULAR-DYNAMICS WITH CONSTRAINTS

被引：15

作者：

PACI, E ^{[1
]}

CICCOTTI, G ^{[1
]}

机构：

[1] UNIV LA SAPIENZA,DIPARTIMENTO FIS,I-00185 ROME,ITALY

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1992年 / 4卷 / 09期

关键词：

D O I：

10.1088/0953-8984/4/9/011

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Rate constants for vacancy migration in a Lennard-Jones crystal are evaluated within the frame of the reactive flux correlation function formalism by molecular dynamics simulation. In our calculation a key role is played by a holonomic constraint acting on the reaction coordinate. The definition of a suitable reaction coordinate is a subtle matter as becomes evident when using our techniques. We show bow the ambiguities in the definition of the reaction coordinate can be circumvented. Our results are two orders of magnitude more precise than previous 'exact' calculations.

引用

页码：2173 / 2184

页数：12

共 18 条

[11] JUMP RATE OF THE FCC VACANCY IN THE SHORT-MEMORY AUGMENTED-RATE-THEORY APPROXIMATION .2. DYNAMICAL CONVERSION COEFFICIENT AND ISOTOPE-EFFECT FACTOR [J].