| Issue |
2014
SNA + MC 2013 - Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo
|
|
|---|---|---|
| Article Number | 01303 | |
| Number of page(s) | 6 | |
| Section | 1. Computational Nuclear Applications: c. Material Science and Physical Chemistry | |
| DOI | https://doi.org/10.1051/snamc/201401303 | |
| Published online | 06 June 2014 | |
A novel Monte Carlo model and simulations of magnetic alloys for nuclear applications
Culham Centre for Fusion Energy, United Kingdom Atomic Energy Authority, Abingdon, OX14 3BD, UK
* Corresponding Author, E-mail: Mikhail.Lavrentiev@ccfe.ac.uk
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.
Key words: Magnetic Cluster Expansion / fusion materials / magnetism / magnetic phase transitions
© Owned by the authors, published by EDP Sciences, 2014