Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo. (June 2016)

• Record Type: Journal Article
• Authors: Sun, R.; van de Walle, A.
• Is Part Of: Calphad. Volume 53(2016)
• Page Start: 20
• Page End: 24
• Publication Date: 2016-06
• Subjects: Antiphase boundary -- Cluster expansion -- Monte Carlo -- Ab initio calculation; Phase diagrams -- Data processing -- Periodicals; Thermochemistry -- Data processing -- Periodicals; Diagrammes de phases -- Informatique -- Périodiques; Thermochimie -- Informatique -- Périodiques; Thermodynamica; Electronic journals; 541.363
• DOI: 10.1016/j.calphad.2016.02.005
• Languages: English
• ISSNs: 0364-5916

Abstract

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: