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Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo
2016
Calphad
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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