摘要
由于锆合金在冷却剂缺失事故中的行为与O在锆合金中的性质密切相关,采用第一性原理计算方法研究了O原子在金属Zr中的基本热力学稳定性和扩散性质。研究表明:O原子在hcp-Zr超胞中的八面体间隙、四面体间隙以及空位这3种位置的占位中以八面体间隙位最稳定;空位的存在会提高间隙O原子的稳定性,O原子处于空位的第三近邻位置时比第一和第二近邻位置更稳定;O原子在八面体间隙位之间扩散与在四面体间隙位之间扩散的难易程度接近。
Since the behavior of zirconium alloy in the coolant loss accident is closely related to the property of oxygen in zirconium alloys,the thermodynamic stability and diffusion property of O atom in Zr metal were studied by using the first-principles calculation method.The results showed that the most stable occupancy of O atom,which exsists in the octahedral interstice position,tetrahedral interstice position and vacancy in the hcp-Zr supercell,was the octahedral interstice position;the presence of vacancy increased the stability of the interstitial O atom,and the O atom in the third near neighbor position of the vacancy was more stable than the first and second near neighbor positions;diffusivity of oxygen atom in the octahedral interstice positions was similar to that in the tetrahedral interstice positions.
作者
赵晨曦
谢耀平
姚美意
胡丽娟
ZHAO Chenxi;XIE Yaoping;YAO Meiyi;HU Lijuan(Institute of Materials, Shanghai University, Shanghai 200072, China)
出处
《上海金属》
CAS
北大核心
2020年第5期101-104,110,共5页
Shanghai Metals
基金
国家自然科学基金(No.51871141)。
