Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX 4 alloys via density functional theory

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 ZrTiX 4 (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 ZrTiCr 4 and ZrTiMo 4 alloys are found to be more ductile than ZrTiW 4 . On the other hand, ZrTiW 4 was determined to be approximately two times harder than the ZrTiCr 4 and ZrTiMo 4 alloys with a Vickers Hardness value of 8.47 GPa. Both numerical and three-dimensional (3D) analyses reveal the presence of elastic anisotropy in ZrTiX 4 (X = Cr, Mo, W) alloys.