First-principles calculation of structural stability and mechanical properties of Mg2Ni alloy under high pressure
The lattice constants,cell volumes and Mechanical properties of Mg2Ni alloy at different pressures were calculated and analyzed by the first-principles investigations.It was shown that lattice parameters and volume of Mg2Ni decreased gradually with increased pressures in the range of 0～60 GPa,and the elastic con-stant C11,C12,C13,C33 and C44 of Mg2Ni satisfied the stability criterion at 0～35 GPa pressure.The stability cri-terion was not satisfied at the pressure of 40～60 GPa,which suggest mechanical instability.The bulk modu-lus B,Young's modulus Y and shear modulus G of Mg2Ni all increased with the increase of pressure,which meant good mechanical properties in high pressure environment.The Cauchy pressure,G/B and Poisson's ra-tio of Mg2Ni showed that Mg2Ni exhibited brittleness at pressure of 0～5 GPa and ductility at pressure of 7～35 GPa.
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