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Lattice dynamics and thermodynamics of bcc vanadium at high pressures
Xianwei Sha, R. E. Cohen
We investigate the lattice dynamics and thermodynamics of nonmagnetic bcc vanadium as a function of temperature and pressure, using the first principles linear response linear-muff…
First-principles thermoelasticity of bcc iron under pressure
Xianwei Sha, R. E. Cohen
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the v…
Atomistic Model Potential for PbTiO3 and PMN by Fitting First Principles Results
M. Sepliarksky, Z. Wu, A. Asthagiri +1
We have developed a shell model potential to describe PbTiO3 and PbMg1/3Nb2/3O3 (PMN) by fitting to first-principles results. At zero pressure, the model reproduces the temperature…
Theoretical determination of the Raman spectra of MgSiO3 perovskite and post-perovskite at high pressure
Razvan Caracas, Ronald E. Cohen
We use the density functional perturbation theory to determine for the first time the pressure evolution of the Raman intensities for a mineral, the two high-pressure structures of…
Thermal effects on lattice strain in hcp Fe under pressure
Xianwei Sha, R. E. Cohen
We compute the c/a lattice strain versus temperature for nonmagnetic hcp iron at high pressures using both first-principles linear response quasiharmonic calculations based on the…