722 citations · 1.7k across the 9 of their papers we have counts for
7 papers · 1 filter
Experimental and theoretical confirmation of an orthorhombic phase transition in niobium at high pressure and temperature
Daniel Errandonea, Leonid Burakovsky, Dean L. Preston +8
Compared to other body-centered cubic (bcc) transition metals Nb has been the subject of fewer compression studies and there are still aspects of its phase diagram which are unclea…
Impact of anharmonicity on sound wave velocities at extreme conditions
Olle Hellman, S. I. Simak
Theoretical calculations of sound-wave velocities of materials at extreme conditions are of great importance to various fields, in particular geophysics. For example, the seismic d…
Superionic-like diffusion in an elemental crystal: bcc Titanium
D. G. Sangiovanni, J. Klarbring, D. Smirnova +5
Recent theoretical investigations [Belonoshko et al. Nature Geoscience 10, 312 (2017)] revealed occurrence of concerted migration of several atoms in bcc Fe at inner-core temperatu…
Configurational order-disorder induced metal-nonmetal transition in BC studied with first-principles superatom-special quasirandom structure method
A. Ektarawong, S. I. Simak, L. Hultman +2
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide BC has been a controversial topic in the field of icosa…
First-principles study of configurational disorder in BC using a superatom-special quasirandom structure method
A. Ektarawong, S. I. Simak, L. Hultman +2
Configurationally disordered crystalline boron carbide, BC, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron…
Lattice dynamics of anharmonic solids from first principles
Olle Hellman, I. A. Abrikosov, S. I. Simak
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consisten…