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Informatics-Driven Design of Superhard B-C-O Compounds.

Madhubanti Mukherjee1, Harikrishna Sahu1, Mark D Losego1

  • 1School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.

ACS Applied Materials & Interfaces
|February 17, 2024
PubMed
Summary

Researchers explored superhard boron-carbon-oxygen materials using machine learning and first-principles calculations. Four stable, potentially superhard B-C-O phases were discovered, advancing the search for novel superhard materials.

Keywords:
B−C−O chemical spaceDFTVicker’s hardnesscrystal structure searchelastic modulimachine learning (ML)superhard

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Materials with strong covalent bonds, particularly those containing boron, carbon, and oxygen (B-C-O), show potential for superhardness (Vicker's hardness > 40 GPa).
  • The vast chemical space for B-C-O materials makes comprehensive exploration challenging.

Purpose of the Study:

  • To accelerate the discovery of superhard B-C-O materials.
  • To systematically screen hypothetical B-C-O compositions and identify stable, superhard phases.

Main Methods:

  • Utilized machine learning (ML) models for initial screening of potential B-C-O compositions.
  • Employed first-principles calculations, specifically density functional theory (DFT), for atomic-level structure searches.
  • Conducted detailed analyses to assess thermodynamic, mechanical, and dynamic stability of candidate structures.

Main Results:

  • Identified four potentially superhard B-C-O phases.
  • These phases exhibit promising thermodynamic, mechanical, and dynamic stability.
  • Successfully demonstrated the synergy of ML and DFT in navigating complex material spaces.

Conclusions:

  • The study successfully identified novel, stable B-C-O phases with potential superhard properties.
  • The integrated ML-DFT approach is effective for targeted material discovery.
  • This work opens avenues for further investigation into advanced B-C-O superhard materials.