Molecular dynamics insights into the elastic and anisotropic behavior of the CoCuFeNi alloy


GÜLER E., UĞUR Ş., GÜLER M., UĞUR G.

International Journal of Modern Physics B, vol.39, no.23, 2025 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 39 Issue: 23
  • Publication Date: 2025
  • Doi Number: 10.1142/s0217979225502200
  • Journal Name: International Journal of Modern Physics B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Aerospace Database, Communication Abstracts, INSPEC, Metadex, zbMATH, Civil Engineering Abstracts
  • Keywords: elastic, High-entropy alloys, LAMMPS, mechanical, temperature
  • Gazi University Affiliated: Yes

Abstract

The remarkable arrangement of high-entropy alloys, such as CoCuFeNi, creates an interesting research domain, driven by their superior mechanical and physical characteristics. Thus, this work addresses temperature-dependent elastic, mechanical and anisotropic characteristics of the CoCuFeNi alloy, derived from molecular dynamics (MD) calculations. The elastic stiffness constants, as well as the bulk, shear and Young’s moduli, Poisson’s ratio, and additional mechanical properties, such as hardness and ductility, were also reported through a combination of theoretical analysis and MD simulations between 0and 1000 K. The usual cubic elastic stiffness constants, with bulk, shear and Young’s moduli, as well as the hardness of the alloy, were observed to decrease with rising temperature and confirm the Born mechanical stability conditions. However, a clear increase in the alloy’s B/G ratio is observed at elevated temperatures, indicating its persistent ductile character. The findings suggest that the Poisson’s ratio of the CoCuFeNi alloy remains stable, while significant elastic anisotropy evolves in a complex manner with increasing temperature.