Investigations of the mechanical properties of the Zr8Ti8 random alloy

Abstract

The mechanical property of alloys plays a vital role in applications. In order to probe the mechanical property of the Zr–Ti alloy, we have successfully generated a 16-atom special quasi-random structure (SQS) at concentration 0.5 for the Zr–Ti alloy ([Formula: see text]) with supercell ([Formula: see text]) based on the hcp Bravais cell, which has the same shape with the hcp Bravais cell. Such an SQS can be used as a good template at the 0.5 concentration of all binary hcp random alloys as the initial step for the further description of their alloy properties. Our calculated bulk modulus of [Formula: see text] is 101.7[Formula: see text]GPa, falling within the region for the extreme two constituents [Formula: see text] B[Formula: see text] B[Formula: see text]). Obtained [Formula: see text] of [Formula: see text] (3.60) is significantly larger than those of Zr (2.75) and Ti (2.64), which means that the ductility of [Formula: see text] alloy is better than those of its constituents. The maximum Cauchy stress of [Formula: see text] is 20.53[Formula: see text]GPa at strain ([Formula: see text] in [0001] direction. In addition, this SQS template for [Formula: see text] has been proved to be mechanically stable.