Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory

2008/03/05 by P. Souvatzis, Petros Souvatzis, Olle Eriksson +4 · 14 citations
Earth and Planetary Sciences · Physics and Astronomy · #High-pressure geophysics and materials #Rare-earth and actinide compounds #Superconductivity in MgB2 and Alloys #cond-mat.stat-mech

paper · pdf · doi:10.1103/physrevlett.100.095901

published as Phys. Rev. Lett. 100, 095901 (2008) · 4 pages 2 figurs

openalex publication_date 2008/03/05 · arxiv created 2008/03/09 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04

Abstract

Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such as the body-centered cubic (bcc) crystal structure when it appears as a high-temperature phase of many metals. A method for calculating temperature dependent phonon spectra self-consistently from first principles has been developed to address this issue. The method combines concepts from Born's interatomic self-consistent phonon approach with first principles calculations of accurate interatomic forces in a supercell. The method has been tested on the high-temperature bcc phase of Ti, Zr, and Hf, as representative examples, and is found to reproduce the observed high-temperature phonon frequencies with good accuracy.

Citations

• Dynamical Theory of Crystal Lattices
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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