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arXiv · 1309.7197

A novel Monte Carlo model and simulations of magnetic alloys for nuclear applications

M. Yu. Lavrentiev·D. Nguyen-Manh·J. Wrobel·S. L. Dudarev
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Abstract

We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and over a broad interval of temperatures extending well over 1000 K. We show how an MCE-based Monte Carlo study describes the magnetic properties of these alloys, for example the composition and microstructure dependence of the Curie temperature, the non-collinearity of magnetic structures found in bcc Fe-Cr alloys, phase transitions between bcc and fcc in Fe-Cr, and the enthalpy of mixing of Fe-Ni alloys. The results of simulations are in excellent agreement with experimental observations.

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M. Yu. Lavrentiev, D. Nguyen-Manh, J. Wrobel, S. L. Dudarev. 2013-09-27. A novel Monte Carlo model and simulations of magnetic alloys for nuclear applications. https://doi.org/10.1051/snamc%2F201401303

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