A lattice Monte Carlo simulation of the FePt alloy using a first-principles renormalized four-body interaction

Yuji Misumi, Satoru Masatsuji, Ryoji Sahara, Soh Ishii, Kaoru Ohno

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

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.

Original languageEnglish
Article number234702
JournalJournal of Chemical Physics
Volume128
Issue number23
DOIs
Publication statusPublished - 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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