Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX₄ alloys via density functional theory

¹ Department of Physics, Faculty of Science, Gazi University - 06500 Ankara, Turkey
² Department of Physics, Ankara Hacı Bayram Veli University - 06900 Ankara, Turkey

^(a) gokay@gazi.edu.tr (corresponding author)

Received: 24 December 2021
Accepted: 25 February 2022

Abstract

Zr-Ti-X ternary alloys are striking materials of the latest technology because of their excellent and desired mechanical aspects. Therefore, electronic, elastic, mechanical and anisotropic properties of ZrTiX₄ (X = Cr, Mo, W) alloys were probed in this work for the first time via density functional theory (DFT) calculations. The computed electronic band structures disclose the metallic nature of all alloys. Further, the calculated elastic stiffness constants and linking mechanical data of all alloys demonstrate mechanical stability. All surveyed alloys display ductile mechanical character where ZrTiCr₄ and ZrTiMo₄ alloys are found to be more ductile than ZrTiW₄. On the other hand, ZrTiW₄ was determined to be approximately two times harder than the ZrTiCr₄ and ZrTiMo₄ alloys with a Vickers Hardness value of 8.47 GPa. Both numerical and three-dimensional (3D) analyses reveal the presence of elastic anisotropy in ZrTiX₄ (X = Cr, Mo, W) alloys.