First-Principles Study of Oxygen in ω-Zr

First principles study of the solubility of Zr in Al

First principles study of oxygen vacancy defects in tantalum pentoxide

First principles total energy calculations were performed to characterize oxygen vacancy defects in tantalum pentoxide (Ta2O5). A simplified version of the crystalline orthorhombic phase of Ta2O5 was used in this study. Results indicate that O vacancies in Ta2O5 can be broadly classified based on their location in the lattice. One type of vacancy that occupies the ‘‘in-plane’’ sites displays de...

First principles study of oxygen vacancy migration in tantalum pentoxide

First principles total energy calculations were performed in order to determine oxygen vacancy migration energies in Ta2O5 . A simplified version of the crystalline orthorhombic phase of Ta2O5 was used in this study. O vacancies in the chosen model of Ta2O5 can be broadly classified into ‘cap’ and ‘in-plane’ sites based on their location in the lattice. The cap type of vacancies display the lar...

Oxygen in the Earth’s core: a first principles study

First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth’s core conditions. Aims of the work are to determine the oxygen concentration needed to account for the inferred density in the outer core, to probe the stability of t...

First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties

Science and Technology on Thermostruc Northwestern Polytechnical University, X [email protected] International Center for Materials Discover Xi'an, Shaanxi 710072, China Department of Geosciences, Center for Ma Computational Science, State University of USA Skolkovo Institute of Science and Technology Moscow Institute of Physics and Technolog Russia IC2MP UMR 7285, Université de Poitiers, ...