Molecular Dynamics Simulation of He Diffusion in FeCr Alloy

A Abhishek and M Warrier and ER Kumar, SOLID STATE PHYSICS, VOL 57, 1512, 858-859 (2013).

DOI: 10.1063/1.4791309

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.

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