Abstract:First-principles method based on density functional theory has been performed to study the crystal structures, phase stability, site preferences, elastic properties, hardness, melting points, Debye temperatures and electronic properties of Al-doped B2-NiSc intermetallics with different concentrations systematically. The results show that the Al atom occupies the Sc site preferentially. For the doped systems in which an Sc atom is substituted by one Al atom, the bulk modulus increases as the Al doping concentra… Show more
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