|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 Co<SUB>3</SUB>W 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