The Stability and Elasticity in Ta-Ti-V Medium-Entropy Alloys Using First-Principles Calculations

Due to the low neutron activity, high thermal stability, and good compression strength at elevated temperatures, medium-entropy Ta-Ti-V alloys have application potential be used in future nuclear engineering. According experimental results, a special quasi-random structure (SQS) model first-principles calculations are calculate structural stability elasticity of ternary single-phase body-centered cubic (BCC) with compositions Ta 24 Ti 14 V 16 , 19 17 18 21 22 23 9 . The mixing energy five is positive, which indicates that they unstable temperature but stable temperature. Meanwhile, we predict ability those compositions, sequence bulk modulus > ductility Additionally, influence element content on elastic properties shows will increase alloys, while decreases modulus. Higher contents beneficial ductility, especially content. higher sharply reduce alloys. Our calculation has provided further theoretical mechanism for (MEAs) preparation development.