Role of configurational entropy in body-centred cubic or face-centred cubic phase formation in high entropy alloys. (November 2016)

• Record Type: Journal Article
• Authors: Anand, G.; Goodall, R.; Freeman, Colin L.
• Is Part Of: Scripta materialia. Volume 124(2016)
• Page Start: 90
• Page End: 94
• Publication Date: 2016-11
• Subjects: High entropy alloys -- Phase transformations -- Molecular Dynamics (MD) -- Statistical mechanics -- Thermodynamics; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2016.07.001
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: This study examines the comparative phase stability of transition and late transition element based high entropy alloys in body-centred cubic (BCC) or face-centred cubic (FCC) forms using a combined classical molecular dynamics and statistical mechanics based approach. Multi-configurational sampling was carried out using a hybrid genetic algorithm-molecular dynamics (GA-MD) based method. The calculations demonstrate that comparative BCC or FCC phase stability is influenced by configurational entropy. The present study also provides a theoretical explanation of the recently reported occurrence of BCC phase in CoCrFeNi HEA, where the high temperature structure may be retained. Graphical abstract: