Structural stability of Ni-Mo compounds from first-principles calculations

The Ni-Mo alloy system is studied. In contrast to the existing Ni-Mo binary phase diagram that shows three stable compounds, β-Ni4Mo, γ-Ni3Mo, and δ-NiMo, it is determined that δ-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni2Mo and Ni8Mo are stable at 0 K.