Abstract
Combining experimental XRD phase analysis and melting-annealing temperature with the high-through first-principles calculation, the structural stability, mechanical strength and electronic properties of V-Fe-Zr and Sc-Fe-Y quasi-binary alloys have been systematically investigated. The calculation of formation enthalpy and the free energy show that VxFe2(1-x)Zr alloy has a completely ordered solid solution at low temperature, while ScxY1-xFe2 alloy needs to be annealed at a high temperature up to 700°C to reach disordered fusion state. The bond energy model can accurately predict the total energy and bulk modulus of the target alloy structure at each substitution concentration, whose numerical differences per atom between the calculated results and predicted ones by bond energy model (BEM) are less than 1 meV and 0.2 GPa, respectively. The elastic modulus obtained by fitting within Birch-Murnaghan equation and calculating from elastic constants has good consistency.
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