Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo. (June 2016) - Sun, R.
Abstract: 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 Ni3 Al with Ti impurities. Abstract : Graphical abstract: