原子模拟金属锆中点缺陷行为  

Atomic simulation of defect behavior in metal zirconium

作　　者：邓玉福[1,2] 王钰鑫 何燕[1,2,3] 王皞 徐东生 DENG Yufu;WANG Yuxin;HE Yan;WANG Hao;XU Dongsheng(College of Physical Science and Technology,Shenyang Normal University,Shenyang 110034,China;Ray Instrumentation Engineering Technology Research Center of Liaoning Provicne,Shenyang Normal University,Shenyang 110034,China;Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China)

机构地区：[1]沈阳师范大学物理科学与技术学院,沈阳110034 [2]沈阳师范大学辽宁省射线仪器仪表工程技术研究中心,沈阳110034 [3]中国科学院金属研究所,沈阳110016

出　　处：《沈阳师范大学学报（自然科学版）》2018年第4期295-300,共6页Journal of Shenyang Normal University:Natural Science Edition

基　　金：国家自然科学基金资助项目(11674233;61603265)

摘　　要：锆合金广泛用于核工业,在辐照条件下,会产生形状和构型相对复杂的点缺陷团簇,并直接影响材料的物理性能。尽管已有大量针对锆的缺陷行为研究,但基于高通量原子构型搜索,并结合蒙特卡洛模拟实现具有原子分辨率的宏观尺度下的点缺陷行为研究,目前相关工作还比较少。采用激发弛豫算法(体系从一个局部能量最低值移动到相邻的另一个局部能量最低值的过程)给出了不同尺寸空位团簇、间隙团簇的稳定和亚稳定构型,通过计算这些构型的形成能、结合能和激发能等关键参数,确定不同尺寸下的能量最低构型,发现中小数目的空位团簇和间隙团簇的稳定构型的分布存在共性,并且中等数目的团簇构型由小数目的原醋构型构成等规律,这些规律揭示了金属锆中点缺陷的形成演化规律及其稳定构型的分布特征。Zirconium alloys are widely used in nuclear industry.Under irradiation,the defect clusters with complex shape and configuration will appear and directly affect the physical properties of the materials.Although there has been a great deal of research on the defect behavior of zirconium,it is still lack of the work on high throughput atomic configuration search combined with Monte Carlo method to study the point defect behavior in the macro scale.In this paper,we use the excitation relaxation algorithm（the process of moving from the minimum local energy to the next local energy minimum value）to give the stable and substable configurations of different size space clusters and gap clusters,and determine the minimum energy configuration under different sizes by calculating the key parameters such as the formation energy,the binding energy and the excitation energy of these configurations.It is found that the distribution of the stable configuration of the small number of space clusters and the gap clusters is common,and the middle number cluster configuration is composed of the small number of original vinegar configurations.These rules reveal the formation and evolution rules of the middle point defects of metal zirconium and the distribution characteristics of the stable configuration.

关 键 词：原子模拟 金属锆 空位团簇 间隙团簇 

分 类 号：O347[理学—固体力学] O469[理学—力学]