DEVELOPMENT OF AN EMBEDDED-ATOM POTENTIAL FOR A BCC METAL - VANADIUM

被引：108

作者：

ADAMS, JB ^{[1
]}

FOILES, SM ^{[1
]}

机构：

[1] SANDIA NATL LABS, DIV THEORET, LIVERMORE, CA 94551 USA

来源：

PHYSICAL REVIEW B | 1990年 / 41卷 / 06期

关键词：

D O I：

10.1103/PhysRevB.41.3316

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

An empirical embedded-atom potential for a bcc metal (vanadium) has been developed by fitting the embedding function, electron density, and pair interaction to the lattice constant, cohesive energy, elastic constants, and vacancy-formation energy. This potential has been used to calculate vacancy and divacancy properties, interstitial properties, thermal expansion, bulk-phonon dispersion, surface relaxation, surface energy, and liquid volume; in all cases the calculations are in reasonable agreement with experiment. © 1990 The American Physical Society.

引用

页码：3316 / 3328

页数：13

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