Journal
PHYSICAL REVIEW B
Volume 84, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.84.184205
Keywords
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Funding
- European Atomic Energy Community [FP7/2007-2011, 212175]
- GENCI-CINES [2011-x2011096020]
- Spanish Ministry of Science and Innovation
- Energy Frontier Research Center, Center for Materials at Irradiation and Mechanical Extremes at Los Alamos National Laboratory (DOE-BES) [2008LANL1026]
- European fusion materials modeling program (EFDA)
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This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles calculations and the experimental critical temperature we build a new energetic rigid lattice model based on pair interactions with concentration and temperature dependence. Density functional theory calculations in both norm-conserving and projector augmented-wave approaches have been performed. A thorough comparison of these two different ab initio techniques leads to a robust parametrization of the Fe-Cr Hamiltonian. Mean-field approximations and Monte Carlo calculations are then used to account for temperature effects. The predictions of the model are in agreement with the most recent phase diagram at all temperatures and compositions. The solubility of Cr in Fe below 700 K remains in the range of about 6 to 12%. It reproduces the transition between the ordering and demixing tendency and the spinodal decomposition limits are also in agreement with the values given in the literature.
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