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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/9112

Title: First-principles calculations of the electronic structure and phase stability of Ni-Mo alloys
Authors: ARYA, A
DAS, GP
BANERJEE, S
PATNI, MJ
Keywords: coherent potential approximation
systems
Issue Date: 1998
Publisher: IOP PUBLISHING LTD
Citation: JOURNAL OF PHYSICS-CONDENSED MATTER, 10(38), 8459-8475
Abstract: Self-consistent local density electronic structure calculations have been carried out on various fee-based ground-state ordered superstructures of Ni1-xMox 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.
URI: http://dx.doi.org/10.1088/0953-8984/10/38/007
http://dspace.library.iitb.ac.in/xmlui/handle/10054/9112
http://hdl.handle.net/10054/9112
ISSN: 0953-8984
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