期刊
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
卷 21, 期 -, 页码 1479-1489出版社
ELSEVIER
DOI: 10.1016/j.jmrt.2022.09.112
关键词
Titanium; First -principles calculation; Nitriding; Adsorption; Diffusion
资金
- Heilongjiang Province Hundreds and Tens of Thousands Major Projects of Engineering Science and Technology [2019ZX10A01]
- Natural Science Foundation of Heilongjiang Province [LH2021E029]
- National Key RD Program [2018YFB2001904]
- Microstructure control and properties of laser composite ion nitriding modified layer [19QB1402300]
- Development and application performance evaluation of deformation heat treatment technology for high-strength and high-toughness 2624 aluminium alloy sheet, Central University Fund [3072021CFT1009]
The adsorption and diffusion of nitrogen atoms in Ti bulk and Ti surface layer were studied, with consideration of Al doping in the surface layer. This study provides fundamental insights into the diffusion mechanism in the nitriding treatment of titanium alloys.
Based on first-principles calculations, the adsorption and diffusion of the nitrogen atoms in Ti bulk and Ti surface layer were studied. Al doping is considered in the study of the surface layer. We first calculated and studied N in bulk Ti and obtained that the N atom preferentially occupies the octahedron(O) interstice of the a-Ti bulk, which behaves as a metallic N-containing solid solution at a lower N concentration. And the diffusion energy barrier is the lowest in the a-Ti bulk when it diffuses between two O sites along with the (1 2 1 0)direction. Then we studied N adsorption and diffusion of N on the a-Ti(0 0 0 1) surface. The N atoms are predicted to be adsorbed on the FCC and HCP sites of the Ti(0 0 0 1) surface, where the FCC site has lower Ead(adsorption energy). In addition, after doping Al atoms on the Ti surface and sub-surface, the adsorption capacity of the N atom decreases. Especially when the Al atom exists on the Ti surface, this effect is very signif-icant. And the Al atom also reduces the stability of the N atom in the subsurface O site at the same time. Finally, the diffusion process of N atoms from the surface to the subsurface was calculated and compared with and without Al doping. This paper provides funda-mental insights into the diffusion mechanism in the nitriding treatment of titanium alloys. These calculation results can infer which titanium alloy is more suitable for nitriding.(c) 2022 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据