Molecular Dynamics Simulation of He Diffusion in FeCr Alloy

被引：5
作者：
Abhishek, A. [1 ]
Warrier, M.
Kumar, E. Rajendra [1 ]
机构：
[1] Inst Plasma Res, TBM Div, Gandhinagar, India
来源：
SOLID STATE PHYSICS, VOL 57 | 2013年 / 1512卷
关键词：
Diffusion Coefficient; Molecular Dynamics; Inter- Atomic Potential;
D O I：
10.1063/1.4791309
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Understanding Helium transport and clustering in fusion material is important from irradiation point of view. Molecular Dynamics simulations are carried out to validate a FeCrHe inter-atomic potential by calculating the vacancy formation energy and bulk modulus of Fe and the coefficient of thermal expansion of Fe/FeCr alloy. We then carry out MD simulations of helium diffusion in Fe-Cr and also obtain its diffusion coefficient in the range of 300K - 800K. The results obtained for He atoms matches with other results from literature [8].
引用
收藏
页码：858 / 859
页数：2
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