91 citations · 327 across the 13 of their papers we have counts for
13 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…
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…
Anomalous Diffusion along Metal/Ceramic Interfaces
Aakash Kumar, Hagit Barda, Leonid Klinger +4
Hole formation in a polycrystalline Ni film on an -AlO substrate coupled with a continuum diffusion analysis demonstrates that Ni diffusion along the Ni/-AlO…
A model for time-dependent grain boundary diffusion of ions and electrons through a film or scale, with an application to alumina
M. P. Tautschnig, N. M. Harrison, M. W. Finnis
A model for ionic and electronic grain boundary transport through thin films, scales or membranes with columnar grain structure is introduced. The grain structure is idealized as a…
New Methods for Calculating the Free Energy of Charged Defects in Solid Electrolytes
Robert M. Horton, Andrew J. Haslam, Amparo Galindo +2
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Mont…
Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study
Denis Gryaznov, Mike W. Finnis, Robert Evarestov +1
La1-xSrxCo0.25Fe0.75O3-delta is known as one of the best cathode materials for permeation membranes and solid oxide fuel cells. Optimization of its chemical composition is a challe…