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论文类型： 期刊论文

发表时间： 2012-02-01

发表刊物： COMPUTATIONAL MATERIALS SCIENCE

收录刊物： SCIE、EI

卷号： 53

期号： 1

页面范围： 101-104

ISSN号： 0927-0256

关键字： bcc Vanadium; FS potential; Phonon dispersion; Equation of state

摘要： By introducing an exponential repulsion term to improve the repulsive interactions between the atoms, we refit the Finnis-Sinclair (FS) potential for bcc vanadium solid. The experimental cohesive energy, lattice constant and elastic constants of bcc vanadium solid are well reproduced. The agreement of calculated phonon dispersion and equation of state with experimental results further verify the good quality of our improved FS potential. The improved FS potential not only is able to give a better description of the fundamental properties of bcc vanadium solid, but also is suitable for simulation the structural damage due to neutron irritation in this material. (C) 2011 Elsevier B.V. All rights reserved.