合金元素对V(110)表面O吸附影响的第一性原理研究
收稿日期: 2019-12-02
修回日期: 2020-01-06
网络出版日期: 2020-04-09
基金资助
国家自然科学基金项目(11975213);国家磁约束核聚变能发展研究专项项目(2017YFE0300304);国家磁约束核聚变能发展研究专项项目(2018YFE0313100)
Effects of Alloying Elements on the Adsorption of Oxygen on V(110) Surfaces: A First-Principles Study
Received date: 2019-12-02
Revised date: 2020-01-06
Online published: 2020-04-09
Supported by
National Natural Science Foundation of China(11975213);National Research Project on the Development of Magnetically Confined Fusion Energy(2017YFE0300304);National Research Project on the Development of Magnetically Confined Fusion Energy(2018YFE0313100)
高翔 , 张桂凯 , 向鑫 , 罗丽珠 , 汪小琳 . 合金元素对V(110)表面O吸附影响的第一性原理研究[J]. 金属学报, 2020 , 56(6) : 919 -928 . DOI: 10.11900/0412.1961.2019.00411
The oxygen adsorption behavior of V(110) surfaces and the alloying effects of Al, Ti, Cr are calculated using first-principles method. Then the surface phase diagrams for oxygen adsorption on binary V alloy surfaces are constructed combining with thermodynamics formalism. The microscopic mechanisms for oxidation of V alloy surfaces are analyzed. The calculated results of surface energies indicate that Al and Ti are preferable to be segregated on V(110) surfaces, while Cr is not. The oxygen adsorption behavior indicates that Al and Ti are favored to be oxidized on V(110) surfaces, while Cr is not. In this work, the microscopic oxidation mechanisms of V alloy surfaces have been successfully used to explain the experimental results of oxidation behavior. Moreover, the selective oxidation behavior of V-Al alloys has been predicted, and it would provide guidance for the fabrication of oxide tritium permeation barrier.
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