ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Monte Carlo simulations of Fe-Cr solid solution

M. Y. Lavrentiev, D. Nguyen-Manh, R. Drautz, P. Klaver, S. L. Dudarev.

Journal of Computer-Aided Materials Design, 14 Suppl.1, 203-209 , (2007)

Abstract
Iron-chromium alloys are characterised by a complex phase diagram, the small negative heat of formation at low Cr concentrations in bee α-structure of Fe and by the inversion of short-range order parameter. We present Monte Carlo simulations of Fe-Cr alloy based on cluster expansion (CE) approximation for the enthalpy of the system. The set of cluster expansion coefficients is validated versus the DFT results on small clusters in bee structure. The enthalpy of mixing is negative at small Cr concentrations up to high temperatures. Also, at small concentrations chromium atoms are well separated from each other. Clustering of Cr atoms begins at concentrations of about 10% at 800 K and 20% at 1400 K. Short-range order parameters were calculated and it was confirmed that negative values of the first and second parameters at low Cr concentrations change sign at about 10.5% Cr, in agreement with experiment. We demonstrate that complex ordering reactions in Fe-Cr and its properties may be described by 12 concentration-independent expansion coefficients


Keyword(s): Fe-Cr alloys; Monte Carlo; cluster expansion; simulation
DOI: 10.1007/s10820-007-9069-6
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