合金元素对V(110)表面O吸附影响的第一性原理研究  

Effects of Alloying Elements on the Adsorption of Oxygen on V(110)Surfaces:A First-Principles Study

作　　者：高翔 张桂凯[2] 向鑫[2] 罗丽珠[1] 汪小琳[3] GAO Xiang;ZHANG Guikai;XIANG Xin;LUO Lizhu;WANG Xiaolin(Science and Technology on Surface Physics and Chemistry Laboratory,Jiangyou 621908,China;Institute of Materials,China Academy of Engineering Physics,Jiangyou 621907,China;China Academy of Engineering Physics,Mianyang 621900,China)

机构地区：[1]表面物理与化学重点实验室,江油621908 [2]中国工程物理研究院材料研究所,江油621907 [3]中国工程物理研究院,绵阳621900

出　　处：《金属学报》2020年第6期919-928,共10页Acta Metallurgica Sinica

基　　金：国家自然科学基金项目No.11975213;国家磁约束核聚变能发展研究专项项目Nos.2017YFE0300304和2018YFE0313100。

摘　　要：采用第一性原理方法研究了V(110)表面的氧吸附行为以及Al、Ti、Cr等合金元素的影响,并结合热力学原理构建了钒合金表面氧化相图,分析了钒合金表面氧化的微观机制。结果表明,Al和Ti倾向于在V(110)表面偏析,Cr不会在V(110)表面偏析。在V(110)表面会发生Al和Ti的选择性氧化,而Cr不会发生选择性氧化。对钒合金表面氧化机制的研究结果可以很好地解释钒合金的氧化行为,并可预测V-Al合金的选择性氧化行为,从而为钒合金表面氧化物阻氚涂层的制备提供指导。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.

关 键 词：第一性原理 V(110)表面 氧吸附 表面氧化相图 氧化物阻氚涂层 

分 类 号：TG17[金属学及工艺—金属表面处理]