Ab initio study of the anharmonic lattice dynamics of iron at the γδ phase transition

Chao-Sheng Lian, Jian-Tao Wang, and Changfeng Chen
Phys. Rev. B 92, 184110 – Published 24 November 2015
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Abstract

We report calculations of phonon dispersions of iron (Fe) at its γδ phase transition using a self-consistent ab initio lattice dynamical method in conjunction with an effective magnetic force approach via the antiferromagnetic approximation. Our results show that anharmonic phonon-phonon interactions play a crucial role in stabilizing the δ-Fe phase in the open bcc lattice. In contrast, the lattice dynamics of the close-packed fcc γ-Fe phase are dominated by magnetic interactions. Simultaneous considerations of the lattice anharmonic and magnetic interactions produced temperature-dependent phonon dispersions for δ-Fe and γ-Fe phases in excellent agreement with recent experimental measurements. The present results highlight the key role of lattice anharmonicity in determining the structural stability of iron at high temperatures, which has significant implications for other high-temperature paramagnetic metals like Ce and Pu.

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  • Received 23 June 2015
  • Revised 30 October 2015

DOI:https://doi.org/10.1103/PhysRevB.92.184110

©2015 American Physical Society

Authors & Affiliations

Chao-Sheng Lian1, Jian-Tao Wang1,*, and Changfeng Chen2

  • 1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
  • 2Department of Physics and High Pressure Science and Engineering Center, University of Nevada, Las Vegas, Nevada 89154, USA

  • *wjt@aphy.iphy.ac.cn

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Vol. 92, Iss. 18 — 1 November 2015

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