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Trade-Off Analysis in High-Throughput Materials Exploration.

Kalpana K Volety1, Guido P J Huyberechts1

  • 1Flamac, a division of SIM vzw, Technologiepark 903 A, 9052 Zwijnaarde, Belgium.

ACS Combinatorial Science
|January 4, 2017
PubMed
Summary

This study introduces a multiobjective optimization strategy for identifying optimal metal alloy compositions with desired properties using high-throughput screening. The approach enhances material discovery by guiding further exploration in compositional spaces.

Keywords:
Pareto optimalitydesirability functionhigh-throughputmetal alloystrade-off analysis

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Chemical Engineering

Background:

  • High-throughput screening accelerates the discovery of new materials.
  • Identifying optimal compositions in complex alloy systems with multiple desired properties is challenging.
  • Traditional methods for alloy optimization have limitations in efficiency and scope.

Purpose of the Study:

  • To develop and present a novel strategy for identifying optimum metal alloy compositions with specific properties.
  • To enable efficient exploration of compositional spaces in high-throughput screening environments.
  • To compare the proposed strategy with traditional methods for alloy optimization.

Main Methods:

  • A multiobjective optimization strategy combining Pareto optimality and desirability functions for primary screening.
  • Utilizing experimental data from over 200 compositions across four different alloy systems (Fe, Ti, Al, Nb, Hf, Zr).
  • Employing high-throughput synthesis and screening technologies for data generation.

Main Results:

  • Successful identification of optimum compositions within the screened metal alloys.
  • The strategy effectively points to promising regions for further exploration in secondary screening.
  • Demonstrated advantages over traditional approaches like ranking and figures of merit calculations.

Conclusions:

  • The presented multiobjective optimization strategy is effective for identifying optimal metal alloy compositions in high-throughput screening.
  • This approach enhances the efficiency and scope of materials discovery compared to conventional methods.
  • The strategy provides a robust framework for guiding experimental efforts in alloy development.