Database of Refractory High Entropy Alloy: a First Principle Study

Abstract

In this work, the database of refractory alloys was built by combining phase diagram calculation and density functional theory based molecular dynamic simulations. The possible alloy with binary, ternary, 4-, and 5-element compounds constructed according to the special quasi-random (SQS) structure were all contained in this database. A database which contains properties include ally configuration, phase, melting temperature (Tm), lattice constant (a), density (ρ), binding energy (Eb), Bulk module (B), shear modulus (G), Young's modulus (E), Poisson's ratio (ν), elastic constant (C11, C12 and C44) and Vickers hardnes (Hv) were built. The calculation of phase diagram show that large numbers of refractory alloys are promising high temperature materials and have only single BCC phase at high temperature. The mechanical properties at 0 temperature based on DFT calculation show that refractory alloys, especially tungsten and rhenium alloys, have advanced mechanical properties