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Modeling high-entropy transition-metal alloys with alchemical compression

Nataliya LopanitsynaGuillaume FrauxMaximilian A. SpringerSandip DeMichele Ceriotti
Dec 2022
摘要
Alloys composed of several elements in roughly equimolar composition, oftenreferred to as high-entropy alloys, have long been of interest for theirthermodynamics and peculiar mechanical properties, and more recently for theirpotential application in catalysis. They are a considerable challenge totraditional atomistic modeling, and also to data-driven potentials that for themost part have memory footprint, computational effort and data requirementswhich scale poorly with the number of elements included. We apply a recentlyproposed scheme to compress chemical information in a lower-dimensional space,which reduces dramatically the cost of the model with negligible loss ofaccuracy, to build a potential that can describe 25 d-block transition metals.The model shows semi-quantitative accuracy for prototypical alloys, and isremarkably stable when extrapolating to structures outside its training set. Weuse this framework to study element segregation in a computational experimentthat simulates an equimolar alloy of all 25 elements, mimicking the seminalexperiments by Cantor et al., and use our observations on the short-range orderrelations between the elements to define a data-driven set of Hume-Rotheryrules that can serve as guidance for alloy design. We conclude with a study ofthree prototypical alloys, CoCrFeMnNi, CoCrFeMoNi and IrPdPtRhRu, determiningtheir stability and the short-range order behavior of their constituents.
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