Surface energy calculation of the bcc metals by using the MAEAM

• Published in: Computational materials science 2008-04, Vol.42 (2), p.281-285
• Main Authors: Wen, Yan-Ni, Zhang, Jian-Min
• Format: Article
• Language: English
• Subjects: bcc metals; Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; MAEAM; Physics; Solid surfaces and solid-solid interfaces; Surface energy; Surface energy; thermodynamic properties; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2007.07.016

The surface energies of 24 surfaces both for the bcc alkali metals Li, Na, K, Rb, Cs and for the bcc transition metals Fe, W, Mo, Cr, Ta, Nb and V have been calculated by using the modified analytical embedded-atom method (MAEAM). The surface energy of each ( h k l) plane in alkali metals is much lower than that in transition metals. For all bcc metals, the order of three low-index surface energies E ( 1 1 0 ) s < E ( 1 0 0 ) s < E ( 1 1 1 ) s is in agreement with experimental results, E ( 1 1 0 ) s is the lowest and E ( 1 1 1 ) s except that in the case of Nb is the highest surface energy for various surfaces. So that from surface energy minimization, the (1 1 0) texture should be favorable in the bcc films which is also consistent with experimental results. The surface energy corresponding to the other surface increases linearly with increasing angle between the ( h k l) planes and (1 1 0) plane. Therefore, a deviation of a surface orientation from (1 1 0) can be used to estimate the relative values of the surface energies.