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Ab initio framework for deciphering trade-off relationships in multi-component alloys.
Moitzi, Franco; Romaner, Lorenz; Ruban, Andrei V; Hodapp, Max; Peil, Oleg E.
Afiliação
  • Moitzi F; Materials Center Leoben Forschung GmbH, Roseggerstraße 12, Leoben, A-8700 Austria.
  • Romaner L; Chair of Physical Metallurgy and Metallic Materials, Department of Materials Science, University of Leoben, Roseggerstraße 12, Leoben, A-8700 Austria.
  • Ruban AV; Materials Center Leoben Forschung GmbH, Roseggerstraße 12, Leoben, A-8700 Austria.
  • Hodapp M; Department of Materials Science and Engineering, Royal Institute of Technology, 10044 Stockholm, Sweden.
  • Peil OE; Materials Center Leoben Forschung GmbH, Roseggerstraße 12, Leoben, A-8700 Austria.
NPJ Comput Mater ; 10(1): 152, 2024.
Article em En | MEDLINE | ID: mdl-39070695
ABSTRACT
While first-principles methods have been successfully applied to characterize individual properties of multi-principal element alloys (MPEA), their use in searching for optimal trade-offs between competing properties is hampered by high computational demands. In this work, we present a framework to explore Pareto-optimal compositions by integrating advanced ab initio-based techniques into a Bayesian multi-objective optimization workflow, complemented by a simple analytical model providing straightforward analysis of trends. We benchmark the framework by applying it to solid solution strengthening and ductility of refractory MPEAs, with the parameters of the strengthening and ductility models being efficiently computed using a combination of the coherent-potential approximation method, accounting for finite-temperature effects, and actively-learned moment-tensor potentials parameterized with ab initio data. Properties obtained from ab initio calculations are subsequently used to extend predictions of all relevant material properties to a large class of refractory alloys with the help of the analytical model validated by the data and relying on a few element-specific parameters and universal functions that describe bonding between elements. Our findings offer crucial insights into the traditional strength-vs-ductility dilemma of refractory MPEAs. The proposed framework is versatile and can be extended to other materials and properties of interest, enabling a predictive and tractable high-throughput screening of Pareto-optimal MPEAs over the entire composition space.
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Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2024 Tipo de documento: Article