Determination of thermodynamic and thermo-elastic properties for ductile B2-DyCu intermetallics using molecular dynamics simulations

The thermodynamic and thermo-elastic properties of ductility intermetallic compounds DyCu with B2 structure are investigated with molecular dynamics. The calculated structural properties are in reasonable agreement with the available experimental and previously calculated data. At 300 K, the heat capacity of DyCu is 23.93 J mol⁻¹ K⁻¹. At the whole range 0–900 K, the elastic constants decrease with increasing temperature, and satisfy the stability criterions for DyCu compound. The value of B/G ratio for DyCu is greater than 1.75 implying the DyCu intermetallics are ductile, and increases with elevating temperature. Our results mean that the ductility of DyCu can be improved by increasing temperature