86 citations · 345 across the 15 of their papers we have counts for
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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…
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…
The origin of the vanadium dioxide transition entropy
Thomas Ambrose Mellan, Hao Wang, Udo Schwingenschlögl +1
The reversible metal-insulator transition in VO at K has been closely scrutinized yet its thermodynamic origin remains ambiguous. We discuss the origin…
The importance of anisotropic Coulomb interaction in LaMnO
Thomas A. Mellan, Furio Cora, Ricardo Grau-Crespo +1
In low-temperature anti-ferromagnetic LaMnO, strong and localized electronic interactions among Mn 3d electrons prevent a satisfactory description from standard local density…