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A lattice Monte Carlo simulation of the FePt alloy using a first-principles renormalized four-body interaction.
- Source :
- Journal of Chemical Physics; 6/21/2008, Vol. 128 Issue 23, p234903, 5p, 2 Diagrams, 1 Chart, 1 Graph
- Publication Year :
- 2008
-
Abstract
- Although a lattice Monte Carlo method provides an effective, simple, and fast way to study thermodynamic properties of substitutional alloys, it cannot treat by itself the off-lattice effects, such as thermal vibrations and local distortions. Therefore, even if the interaction among atoms at lattice points is calculated accurately by means of first-principles calculations, the lattice Monte Carlo simulation overestimates the order-disorder phase transition temperature. In this paper, we treat this problem in the investigation of the FePt alloy, which has recently attracted considerable interest in its magnetic properties. We apply a simple version of the potential renormalization theory to determine the interaction among atoms, including partly the off-lattice effects by means of first-principles calculations. Then, we use the interaction to perform a lattice Monte Carlo simulation of the FePt alloy on a fcc lattice. From the results, we find that the transition temperature obtained after the present renormalization procedure becomes closer to the experimental value. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 128
- Issue :
- 23
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 32841936
- Full Text :
- https://doi.org/10.1063/1.2938181