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Ab initio framework for deciphering trade-off relationships in multi-component alloys.

Franco Moitzi1, Lorenz Romaner2, Andrei V Ruban1,3

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|July 29, 2024
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This study introduces a computational framework for optimizing multi-principal element alloys (MPEAs). It efficiently predicts alloy properties, resolving the strength-ductility trade-off for refractory MPEAs.

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Computational methodsElectronic properties and materials

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Alloy Design

Background:

  • First-principles methods are computationally intensive for multi-principal element alloys (MPEAs).
  • Optimizing competing properties in MPEAs requires efficient exploration of composition space.
  • Understanding the strength-ductility trade-off in refractory MPEAs is crucial for material development.

Purpose of the Study:

  • To develop and benchmark a computational framework for exploring Pareto-optimal compositions in MPEAs.
  • To integrate ab initio methods with Bayesian optimization for efficient property prediction.
  • To provide insights into the strength-ductility dilemma in refractory MPEAs.

Main Methods:

  • Utilized a Bayesian multi-objective optimization workflow integrated with ab initio techniques.
  • Employed coherent-potential approximation and moment-tensor potentials for property calculations.
  • Developed a validated analytical model for extending property predictions across a wide range of alloys.

Main Results:

  • Successfully benchmarked the framework for solid solution strengthening and ductility in refractory MPEAs.
  • Efficiently computed model parameters using advanced computational methods, including finite-temperature effects.
  • Extended ab initio predictions to a large class of alloys using a validated analytical model.

Conclusions:

  • The proposed framework enables predictive and high-throughput screening of Pareto-optimal MPEAs.
  • The findings offer crucial insights into the strength-ductility trade-off in refractory MPEAs.
  • The versatile framework can be extended to other materials and properties for alloy design.