127 citations · 205 across the 5 of their papers we have counts for
5 papers
A fast anharmonic free energy method with an application to vacancies in ZrC
Thomas A. Mellan, Andrew I. Duff, Blazej Grabowski +1
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between…
Ab initio vibrational free energies including anharmonicity for multicomponent alloys
Blazej Grabowski, Yuji Ikeda, Fritz Körmann +4
A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent allo…
Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
Thomas A. Mellan, Alex Aziz, Yi Xia +2
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our p…
Spontaneous Frenkel pair formation in Zirconium Carbide
Thomas A. Mellan, Andrew I. Duff, Michael W. Finnis
With density functional theory we have performed molecular dynamics simulations of ZrC which displayed spontaneous Frenkel pair formation at a temperature of 3200 K, some 500 K bel…
Variational QMC study of a Hydrogen atom in jellium with comparison to LSDA and LSDA-SIC solutions
Andrew I. Duff, James F. Annett
A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in…