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.
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页码：3316 / 3328
页数：13
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