Phonon Softening due to Melting of the Ferromagnetic Order in Elemental Iron.

We study the fundamental question of the lattice dynamics of a metallic ferromagnet in the regime where the static long-range magnetic order is replaced by the fluctuating local moments embedded in a metallic host. We use the ab initio density functional theory + embedded dynamical mean-field theory functional approach to address the dynamic stability of iron polymorphs and the phonon softening with an increased temperature. We show that the nonharmonic and inhomogeneous phonon softening measured in iron is a result of the melting of the long-range ferromagnetic order and is unrelated to the first-order structural transition from the bcc to the fcc phase, as is usually assumed. We predict that the bcc structure is dynamically stable at all temperatures at normal pressure and is thermodynamically unstable only between the bcc-α and the bcc-δ phases of iron.

• Publication year

  2017

• Venue

  Physical Review Letters

• Publication date

  2017-05-19

• Fields of study

  Medicine, Materials Science, Physics

• Identifiers
  DOI 10.1103/PhysRevLett.120.187203arXiv 1705.06877PMID 29775328
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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