Insights into Elastic and Thermodynamics Properties of Binary Intermetallics in Ni-Al Alloys under Extreme Condition: Full-Electronic Quasi-Harmonic Study (cited: 1)

Atomistic modeling based on the accurate rst-principles method is used to investigate the lattice parameter, elastic constant, elastic modulus including bulk modulus (B) and shear modulus (G), Poisson's ratio, and elastic anisotropy of Al, NiAl and Ni₃Al under extreme condition. The elastic constants obtained from calculations meet their mechanical stability criteria. Both NiAl and Ni₃Al exhibit ductile behavior due to their high bulk mudulus to shear modulus ratios of B=G ratios. Through the full-electronic quasi-harmonic approximation, in which the mobile electrons are considered, we successfully obtain the thermo-physical properties including the thermal expansion coe cient, bulk modulus, heat capacity and entropy at simultaneously high temperatures and high pressures. The calculated quantities agree well with the available results. Some silent results are also interpreted. Several interesting features in the thermodynamic properties can also be observed.