Self-interstitial configuration in molybdenum studied by modified analytical embedded atom method

Pramana

Ke-Wei Xu²  Zhang Fang Wang¹  Jian-Min Zhang1¹ 

[1] College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, Shaanxi, People’s Republic of China$$;State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, Shaanxi, People's Republic of China $$

关键词: Molybdenum;    self-interstitial;    modified analytical embedded atom method;    molecular dynamics.;   

DOI  :  

学科分类：物理（综合）

来源: Indian Academy of Sciences

【 摘 要 】

The stability of various atomic configurations containing a self-interstitial atom (SIA) in a model representing Mo has been investigated using the modified analytical embedded atom method (MAEAM). The lattice relaxations are treated with the molecular dynamics (MD) simulation at absolute zero of temperature. Six relatively stable self-interstitial configurations and formation energies have been described and calculated. The results indicate that the [1 1 1] dumbbell interstitial S111 has the lowest formation energy, and in ascending order, the sequence of the configurations is predicted to be S111, C, S110, T, S001 and O. From relaxed displacement field up to the fifth-NN atoms of six configurations, we know that the relaxed displacements depend not only on separation distances of the NN atoms from the defect centre but also strongly on the direction of the connected line between the NN atoms and the defect centre. The equilibrium distances between two nearest atoms in the core of the S111, C, S110, T, S001 and O configurations are 0.72a, 0.72a, 0.71a, 0.72a, 0.70a and 0.70a, respectively.

【 授权许可】

Unknown