First-principles calculations of the electronic structure and phase stability of Ni-Mo alloys

• Published in: Journal of physics. Condensed matter 1998-09, Vol.10 (38), p.8459-8475
• Main Authors: Arya, A, Das, G P, Banerjee, S, Patni, M J
• Format: Article
• Language: English
• Subjects: Applied sciences; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Crystal binding; cohesive energy; Crystalline state (including molecular motions in solids); Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Metals. Metallurgy; Methods of electronic structure calculations; Physics; Structure of solids and liquids; crystallography; Theories and models of many electron systems; Transition metals and alloys
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/10/38/007

Self-consistent local density electronic structure calculations have been carried out on various fcc-based ground-state ordered superstructures of Ni sub 1-x Mo alloys spanning the entire concentration range. Using the tight- binding linear muffin-tin orbital (TB-LMTO) method, we have calculated the volume-dependent total ground-state energies, and hence the different equilibrium cohesive properties, as functions of the Mo concentration. Following the 'transferability prescription' of Andersen and co-workers, we have estimated the potential parameters of the constituent atoms as embedded in the alloy and compared these with the corresponding charge-self-consistent parameters for the intermetallic compounds. The ground-state stability profile has been obtained for the first time for this family of Ni-Mo compounds. Moreover, we have tested the applicability of the cluster expansion method (CEM) for parametrizing the cohesive energies to estimate the volume-dependent effective cluster interactions (ECIs) under the octahedron-tetrahedron cluster approximation.