Mechanical effects of Cr and V substitutions in AlFe2B2 by first-principles calculations

Atalay A. S., Derin C. B.

Computational Materials Science, vol.239, 2024 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 239
  • Publication Date: 2024
  • Doi Number: 10.1016/j.commatsci.2024.112960
  • Journal Name: Computational Materials Science
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Applied Science & Technology Source, Chimica, Communication Abstracts, Compendex, Computer & Applied Sciences, INSPEC, Metadex, Civil Engineering Abstracts
  • Keywords: Borides, Chemical bonding characteristics, Electronic structure, First-principles calculations, Mechanical properties
  • Kocaeli University Affiliated: Yes

Abstract

MAB phase AlFe2B2 has attracted a lot of attention as a ternary transition metal boride with layered structure due to its near-room temperature magneto-caloric effect (MCE), composed of earth-abundant elements and other properties. In this work the electronic structure, chemical bonding characteristics, mechanical stability, elastic properties, and elastic anisotropy of AlFe2B2-based compounds (borides) have been investigated using first-principles calculations based on density functional theory (DFT). The substitution effect of transition metals (TM) Cr and V in AlFe(2-x)TMxB2 (x = 0–1), (TM = Cr, V) compounds have been investigated. It was determined that all the elements added instead of the removed Fe element in the borides increased the mechanical properties such as hardness, brittleness, and isotropy. Moreover, it has been observed that hardness, brittleness, and isotropy increase with the increasing amount of the fourth alloying element. In AlFe(2-x)TMxB2, it has been observed that for x = 0.25 and 0.5 values, V causes an increase in stiffness more than Cr; however, for x = 1, while the increase in Cr continues to have an effect, a reverse trend is observed for V. Additionally, it has been observed that an increase in isotropy is significantly more influenced by Cr than by V. Among borides, it has been determined that AlFeCrB2 exhibits the highest elastic moduli (bulk, shear, and Young's modulus), hardness, and isotropy.