|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||First-principles Study of Co3W Antiphase Boundaries with Al Impurities
||Chiraag Nataraj, Ruoshi Sun, Axel van de Walle
|On-Site Speaker (Planned)
The effect of Al impurities on the antiphase boundary energy of Co3W is investigated via ab initio calculations. Both the stable HCP lattice (with the (010) APB) and the metastable FCC lattice (with the (111) APB) are investigated. A cluster expansion is used to predict the total energies of supercells containing nontrivial concentrations of impurities using Monte Carlo simulations at relevant temperatures, giving APB energies as a function of impurity concentration and temperature. The cluster expansions are validated by comparing with direct energy calculations of supercells of both lattices.
||Planned: Supplemental Proceedings volume