First-principles investigation on the interaction of Boron atom with Nickel part I: From surface adsorption to bulk diffusion

Abstract

In this work, Boron atom adsorption, absorption and diffusion on the surface of and in the bulk of the Nickel are studied with a first-principles density functional theory approach and the climbing image nudged elastic band method. The calculated results indicate that, on the Ni (111) surface, there are three stable sites for B atom adsorption, which are Top site, Hcp-hollow site and Fcc-hollow site, and Hcp-hollow site is the most preferred one. While below the surface, the Boron atom prefers to reside at the Oct site with the absorption energy of −1.38 eV, and the energy barrier for Boron atom diffusing from Hcp-hollow site to Oct site is 1.22 eV. In bulk Ni, the Tet and Oct sites are both stable ones for solution of the B atoms, the energy barrier for B atom diffusing from Tet site to its nearest neighboring Oct site is 0.29 eV, while that for B atom diffusing between two neighboring Oct sites are 1.65 eV, which indicate that the B atom diffuses between two neighboring Oct sites is harder than that from Tet site to neighboring Oct site.