材料科学
原子间势
形式主义(音乐)
Atom(片上系统)
嵌入原子模型
晶体缺陷
无定形固体
平面的
钛
热力学
分子动力学
凝聚态物理
计算化学
结晶学
物理
冶金
化学
计算机科学
嵌入式系统
视觉艺术
艺术
计算机图形学(图像)
音乐剧
作者
Young‐Min Kim,Byeong-Joo Lee,M. I. Baskes
标识
DOI:10.1103/physrevb.74.014101
摘要
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.
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