Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo

R. Sun, A. van de Walle
2016 Calphad  
The effect of impurities on antiphase boundary (APB) energies is studied using cluster expansion and Monte Carlo (MC) techniques from first-principles total-energy calculations. We present a code that automates the generation of APB structures for MC sampling within the Alloy Theoretic Automated Toolkit software package. The functionalities of the code is demonstrated by a case study on Ni 3 Al with Ti impurities.
doi:10.1016/j.calphad.2016.02.005 fatcat:q6slrsnbfbaujl34rvt34wx434