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Can I read Modeling High-entropy Transition Metal Alloys with Alchemical Compression on EtoBox?
Modeling High-entropy Transition Metal Alloys with Alchemical Compression by Nataliya Lopanitsyna; Guillaume Fraux; Maximilian A. Springer; Sandip De; Michele Ceriotti is a Materials Science article available to read on EtoBox.
What is Modeling High-entropy Transition Metal Alloys with Alchemical Compression about?
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential application in catalysis. They are a considerable challenge to traditional atomistic modeling, and also to data-driven potentials that for the most part have memory footprint, computational effort, and data requirements which scale poorly with the number of elements included. We apply a recently proposed scheme to compress chemical information in a lower-dimensional space, which reduces dramatically the cost of the model with negligible loss of accuracy, to build a potential that can describe 25 d-block transition metals. The model shows semiquantitative accuracy for prototypical alloys and is remarkably stable when extrapolating to structures outside its training set. We use this framework to study element segregation in a computational experiment that simulates an equimolar alloy of all 25 elements, mimicking the seminal experiments in the groups of Yeh and Cantor, and use our observations on the short-range order relations between the elements t
Who reads Modeling High-entropy Transition Metal Alloys with Alchemical Compression?
It is typically read by researchers, students, and practitioners in Materials Science.
- Author
- Nataliya Lopanitsyna; Guillaume Fraux; Maximilian A. Springer; Sandip De; Michele Ceriotti
- Publisher
- American Physical Society (APS)
- Published
- 2023
- Language
- EN
- Field
- Materials Science (Physical Sciences)