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

Abstract

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.