42 citations · 50 across the 2 of their papers we have counts for
5 papers · 1 filter
Magnetic tight-binding and the iron-chromium enthalpy anomaly
A. T. Paxton, M. W. Finnis
We describe a self consistent magnetic tight-binding theory based in an expansion of the Hohenberg-Kohn density functional to second order, about a non spin polarised reference den…
A Stabilization Mechanism of Zirconia Based on Oxygen Vacancies Only
Stefano Fabris, Anthony T. Paxton, Michael W. Finnis
The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO) is analyzed by means of a self-consistent tight-binding model. Using this mod…
Ordering at Solid-Liquid Interfaces Between Dissimilar Materials
Adham Hashibon, Joan Adler, Michael W. Finnis +1
In an earlier report we explored structural correlations at a liquid-solid interface with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams poten…
Atomistic Study of Structural Correlations at a Liquid-Solid Interface
Adham Hashibon, Joan Adler, Michael W. Finnis +1
Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320…
Equilibrium and adhesion of Nb/sapphire: the effect of oxygen partial pressure
Iskander G. Batirev, Ali Alavi, Michael W. Finnis
We derive a formula, useful for first-principles calculations, which relates the free energy of an oxide/metal interface to the free energies of surfaces and the work of separation…