Surface energies and electronic properties of intermetallic compound B2-AgMg

Abstract

A new method was used to predict the surface energies of three low-index surfaces for intermetallic compound B2-AgMg. The results show that Ag-terminal and Mg-terminal are the two kinds of surface models for (1 0 0) and (1 1 1) surfaces which are non-stoichiometry. (1 1 0) surface has only one surface terminal, which is stoichiometry, and the smallest surface energy (about [Formula: see text] in three low-index surfaces. The surface energies are related to the chemical potential of Ag and Mg atoms for (1 0 0) and (1 1 1) surfaces, but it is of no concern to this factor for stoichiometry (1 1 0) surface. Analysis of electronic properties is coincident with the calculated surface energies.