Evaluation of surface energy and its anisotropy for bcc transition metals by modified embedded atom method

被引:2
作者
Jin, H-S [1 ]
Ri, K-S [2 ]
Choe, Y-M [3 ]
Yang, H. [4 ]
机构
[1] Kim Il Sung Univ, Fac Energy Sci, Pyongyang, North Korea
[2] Kim Chaek Univ Technol, Fac Met Engn, Pyongyang, North Korea
[3] Chongjin Univ Mineral & Met, Fac Geol Engn, Chongjin, North Korea
[4] Northeastern Univ, Sch Met, Inst Resources & Environm, Shenyang 110819, Peoples R China
关键词
EAM; MEAM; Bcc transition metal; Surface energy; FCC METALS; WORK FUNCTION; POTENTIALS; DEFECTS; STRESS;
D O I
10.1007/s12648-021-02237-4
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The surface energy and its anisotropy for the body-centered cubic (bcc) transition metals Cr, Fe, Mo, Nb, Ta, V, and W were evaluated by using the modified embedded-atom method proposed by Jin et al. (Appl Phys A 120: 189, 2015). The calculation results show that among all the surface energies for each bcc transition metal E-s(110) and E-s(111) are the lowest and highest, respectively. Our calculation indicates that the order of the three low-index surface energies is E-s(110) < E-s(100) < E-s(111), which is consistent with the experimental result. The surface energy corresponding to the (hkl) plane surface increases almost linearly as the including angle between the surface and the (110) plane increases. The present results provide the theoretical data for significant insight into the surface energy of the bcc transition metals.
引用
收藏
页码:3099 / 3104
页数:6
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