quasiharmonic equations of state for dynamically-stabilized soft-mode materials

Abstract

We introduce a method for treating soft modes within the analytical framework of the quasiharmonic equation of state. The corresponding double-well energy-displacement relation is fitted to a functional form that is harmonic in both the low- and high-energy limits. Using density-functional calculations and statistical physics, we apply the quasiharmonic methodology to solid periclase. We predict the existence of a B1--B2 phase transition at high pressures and temperatures.

Cited by in corpus (10)

• Thermal properties of materials from ab-initio quasi-harmonic phonons
• Development of an Interatomic Potential for the Simulation of Defects, Plasticity and Phase Transformations in Titanium
• Mass-radius relationships for exoplanets
• Electronic correlations determine the phase stability of iron up to the melting temperature
• Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO
• First-principles thermodynamics of transition metals and alloys: W, NiAl, PdTi
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Total energy calculation of high pressure selenium: The origin of incommensurate modulations in Se-IV and the instability of proposed Se-II
• Superconductivity and strain-enhanced phase stability of Janus tungsten chalcogenide hydride monolayers
• The equation of state of solid nickel aluminide