Cuckoo searching optimal composition of multicomponent alloys by molecular simulations

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• 作者：Aayush Sharma^a ; Rahul Singh^a ; Peter K. Liaw^b ; Ganesh Balasubramanian^a ; ^c ; ^{bganesh@iastate.edu}
• 关键词：Cuckoo search ; Molecular dynamics ; Metaheuristic optimization ; High-entropy alloy ; Ultimate tensile strength ; Multicomponent alloy
• 刊名：Scripta Materialia
• 出版年：2017
• 出版时间：15 March 2017
• 年：2017
• 卷：130
• 期：Complete
• 页码：292-296
• 全文大小：933 K
• 卷排序：130

文摘

A robust computational design framework that couples the metaheuristic cuckoo search technique with classical molecular dynamics simulations is employed to optimize the composition of multicomponent alloys for increased tensile strength. Model binary, ternary, and quinary multi-principal element alloys are chosen as test beds to predict the influence of atomic concentration of one constituent element (design variable) on the ultimate tensile strength (objective function) of the material. The design solutions that correlate the elemental atomic fraction to strength over a number of computational search cycles are in qualitative agreement with earlier experiments. The predictive scheme explores a vast materials landscape and accelerates the elemental selection for discovery of novel multicomponent alloys.