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

2004; Elsevier BV; Volume: 52; Issue: 1 Linguagem: Inglês

10.1016/j.scriptamat.2004.09.007

1872-8456

Yi Wang, C. Woodward, S.H. Zhou, Zi‐Kui Liu, Long‐Qing Chen,

Advanced materials and composites

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.