First-principles investigation on the interaction of Boron atom with Nickel part I: From surface adsorption to bulk diffusion
First-principles investigation on the interaction of Boron atom with Nickel part I: From surface adsorption to bulk diffusion
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DOI：
10.1016/j.jallcom.2015.12.138
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发表时间：
2016-04
影响因子：
6.2
通讯作者：
Jian Yang;Jihua Huang;Dongyu Fan;Shuhai Chen;Xingke Zhao
中科院分区：
文献类型：
--
作者：
Jian Yang;Jihua Huang;Dongyu Fan;Shuhai Chen;Xingke Zhao
本文采用第一性原理密度泛函理论方法和爬像轻推弹性带方法研究了硼原子在镍表面和体内的吸附、吸收和扩散。计算结果表明，B原子在Ni（111）表面有3个稳定的吸附位，分别是Top位、Hcp空位和Fcc空位，其中Hcp空位是最优先的吸附位。而在表面以下，硼原子更倾向于驻留在Oct位，吸收能为-1.38 eV，硼原子从Hcp-中空位扩散到Oct位的能垒为1.22 eV。在体相Ni中，B原子在泰特和Oct位上的固溶都是稳定的，B原子从泰特位扩散到最近的Oct位的能垒为0.29 eV，而B原子在两个相邻Oct位之间扩散的能垒为1.65 eV，表明B原子在两个相邻Oct位之间的扩散比从泰特位扩散到相邻Oct位更难.
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.