作者
Young-Min Kim, Byeong-Joo Lee, MI Baskes
发表日期
2006/7/1
期刊
Physical Review B—Condensed Matter and Materials Physics
卷号
74
期号
1
页码范围
014101
出版商
American Physical Society
简介
Semiempirical interatomic potentials for hcp elements, Ti and Zr, have been developed based on the MEAM (modified embedded-atom method) formalism. The new potentials do not cause the stability problem previously reported in MEAM for hcp elements, and describe wide range of physical properties (bulk properties, point defect properties, planar defect properties, and thermal properties) of pure Ti and Zr, in good agreement with experimental information. The applicability of the potentials to atomistic approaches for investigation of various materials behavior (slip, irradiation, amorphous behavior, etc.) in Ti or Zr-based alloys is demonstrated by showing that the related material properties are correctly reproduced using the present potentials and that the potentials can be easily extended to multicomponent systems.
引用总数
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学术搜索中的文章
YM Kim, BJ Lee, MI Baskes - Physical Review B—Condensed Matter and Materials …, 2006