Abstract

The electronic structures and formation energies of theNi9Mn4Ga3−xAlx and Ni9Mn4Ga3−xInx alloys have been investigated using the first-principles pseudopotential plane-wave method basedon density functional theory. The results show that both the austenite and martensite phases ofNi9Mn4Ga3 alloy are stabilized by Al alloying, while they become unstable with In alloying. Accordingto the partial density of states and structural energy analysis, different effects of Al and Inalloying on the phase stability are mainly attributed to their chemical effects. Theformation energy difference between the austenite and martensite phases decreases with Alor In alloying, correlating with the experimentally reported changes in martensitictransformation temperature. The shape factor plays an important role in the decrease ofthe formation energy difference.

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