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Volume 5, Issue 5 Res. Rev. J Mat. Sci. 2017
ISSN: 2321-6212 Advanced Materials 2017
September 07-08, 2017
September 07-08, 2017 | Edinburgh, Scotland
Advanced materials & Processing
11th International Conference on
The study of point defect properties of Fe-Cr alloys: First-principles calculations
Marcin R. Zemla1, Jan S. Wrobel1, Tomasz Wejrzanowsk1, Duc Nguyen-Manh2 and Sergei L. Dudarev2
1Warsaw University of Technology, Poland
2CCFE, Culham Science Centre, United Kingdom
Ferritic Fe-Cr steels are proposed as structural materials in fusion and fission nuclear power plants. To understand radiation
damage effects in Fe-Cr alloys, it is necessary to investigate point defect properties, which are dependent on the concentration
of Cr, the short-range ordering of alloy and the local environment of a defect. This kind of information, on the atomic level, can be
derived from ab initio simulations. Spin-polarized density functional theory calculations are performed by using VASP code, with
generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) for exchange-correlation. Representative structures
are generated using DFT-based Monte Carlo simulations [1]. The chemical potentials, formation energies and relaxation volumes
of defects as well as changes of magnetic moments caused by the presence of point defects are studied as functions of the local
environment, the short-range ordering and the concentration of Cr in Fe-Cr alloys.
Biography
Marcin Zemla is a PhD student in Warsaw University of Technology and also MSc student in University of Warsaw. He has his expertise in first-principles
calculations based on Density Functional Theory (DFT). He is mainly interested in defects interactions in Fe-Cr alloys, especially grain boundaries interactions. In
his research he is using DFT implemented into VASP code. Currently he is studying Fe-Cr point defects into both bulk and grain boundary structures. Nevertheless,
he works on it and develops a methodology also in another project, in which he recently published a paper DOI: 10.1039/C7CP03109B.
Marcin R. Zemla et al., Res. Rev. J Mat. Sci. 2017, 5:5
DOI: 10.4172/2321-6212-C1-006
Figure1: Σ3 GB with SIA Dumbbell on
A – [100]; B – [110] direction.