期刊
JOURNAL OF NUCLEAR MATERIALS
卷 408, 期 1, 页码 18-24出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnucmat.2010.10.021
关键词
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资金
- European Commission [212175]
- VI Spanish National Project [ENE2008-06403-C06-06]
- European Union [08/061]
- European Fusion Development Agreement (EFDA)
- US Department of Energy at Los Alamos National Laboratory [2008LANL1026]
A modified version of the concentration-dependent model (CDM) potential (A. Caro et al., Phys. Rev. Lett. 95 (2005) 075702) [1] has been developed to study defects in Fe-Cr for different Cr concentrations. A comparison between this new potential and DFT results for a variety of point defect configurations is performed in order to test its reliability for radiation damage studies. The effect of Cr concentration on the vacancy formation energy in Fe-Cr alloys is analyzed in detail. This study shows a linear dependence of the vacancy formation energy on Cr concentration for values above 6% of Cr. However, the formation energy deviates from the linear interpolation in the region below 6% Cr concentration. In order to understand this behavior, the influence of the relative positions between Cr atoms and vacant sites on the vacancy formation energy has been studied. (C) 2010 Elsevier B.V. All rights reserved.
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