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The Hugoniot of Ni3Al with L12 structure is calculated with an equation ofstate (EOS) based on a cluster expansion and variation method from firstprinciples. It is found that an order-disorder transition occurs at a shockpressure of 205GPa, corresponding to 3750K in temperature. On the other hand,an unexpected high melting temperature about 6955K is obtained at the samepressure, which is completely different from the case at ambient pressure wherethe melting point is slightly lower than the order-disorder transitiontemperature, implying the high pressure phase diagram has its owncharacteristics. The present work also demonstrates the configurationalcontribution is more important than electronic excitations in alloys andmineral crystals within a large range of temperature, and an EOS model based onCVM is necessary for high pressure metallurgy and theoretical Earth model.

Shock Induced Order-disorder Transformation in Ni3Al