摘要
为了理解锆合金耐腐蚀性能,评估了文献中Zr-Nb-O体系的相图及热力学信息,并利用Pandat软件进行了热力学优化。在此基础上采用相图计算方法,研究了具有不同Zr、Nb、O含量的化合物,获得其相结构及其含量。结果表明:锆合金氧化膜主要相结构是单斜ZrO_(2),这与前人的试验结果一致。进一步揭示了氧化膜相结构演化规律,阐述了前人试验中氧化膜的不同相结构形成机制。另外,利用第一性原理计算方法,从原子层次揭示了锆合金氧化膜中各种相结构随成分变化的原因。最后,分析了锆合金氧化膜相结构的相图计算结果与试验结果的差异。
In order to understand the corrosion resistance of zirconium alloys,the phase diagram and thermodynamic informations of Zr-Nb-O system in the literature were evaluated,and the thermodynamic optimization was carried out by Pandat software.On this basis,compounds with different contents of Zr,Nb and O were studied by phase diagram calculation method,and their phase structure and corresponding proportion were obtained.The results showed that the main phase structure of oxide film on zirconium alloy was monoclinic ZrO_(2),which was consistent with the previous experimental results.The evolution of phase structure of oxide film was further revealed,and the mechanism of formation of different phase structures of oxide film in the previous experiments was expounded.In addition,the first-principles calculation method was used to reveal the reason for the changes of various phase structures with composition in oxide film on zirconium alloy at atomic level.Finally,the difference between the calculated phase diagram and the experimental results of phase structure of oxide film on zirconium alloy was analyzed.
作者
赵毅
王栋
吴江桅
徐晨皓
王洋
谢耀平
ZHAO Yi;WANG Dong;WU Jiangwei;XU Chenhao;WANG Yang;XIE Yaoping(Science and Technology on Reactor Fuel and Materials Laboratory, Nuclear Power Institute of China, Chengdu Sichuan 610213, China;Institute of Materials Science, Shanghai University, Shanghai 200072, China;High Performance Computing Center, School of Computer Science, Shanghai University, Shanghai 200444, China)
出处
《上海金属》
CAS
2021年第6期103-109,共7页
Shanghai Metals
基金
国家自然科学基金(No.11704360)。
关键词
锆合金氧化膜
相图计算
热力学分析
第一性原理计算
zirconium alloy oxide film
calculation of phase diagram
thermodynamic analysis
first-principles calculation
