The electronic structures, elastic and thermodynamic properties of Ni3Sr and Ni3Ba intermetallics studied by first–principles calculation

The electronic, elastic and thermodynamic properties of Ni3Sr and Ni3Ba intermetallics are investigated based on first–principle calculation. It shows the formation energy is increased linearly and the stability decreased gradually with applied hydrostatic pressure increased. The applied strain takes an improvement effect on their stability. The stronger metal attribute of Ni3Ba implies there are more metal bonds in Ni3Ba than that in Ni3Sr. Their Pugh's ratio and Poisson's ratio indicate both of them are ductile materials and their ductility is improved with applied pressure increasing. The Young's modulus, Debye temperature and thermal conductivity of Ni3Sr and Ni3Ba increased linearly with applied pressure increasing meanwhile their elastic properties and thermodynamic properties are insensitive to applied strain although the strain has a tiny softening effect on Ni3Sr and a strengthening effect on Ni3Ba to some extends.