Theoretical study of structural, electronic, and thermal properties of Cr{sub 2}(Zr,Nb) Laves alloys
- LERMPS, Universite de Belfort-Monbeliard, 90010 Belfort (France)
- Laboratoire d'Etude des Textures et Application aux Materiaux, UMR CNRS 7078, Universite de Metz, Ile du Saulcy, 57045 Metz Cedex 01 (France)
The full-potential linearized augmented plane waves (FP-LAPW) method using the generalized gradient approximation within the framework of density functional theory is applied to the study of the lattice parameters, bulk modulii, and densities of states of Cr{sub 2}Zr, Cr{sub 2}Nb, and their Cr{sub 2}Zr{sub 1-x}Nb{sub x} ternary alloys having the C15-Laves structure. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained with the FP-LAPW method, is applied to the study of the thermal and vibrational effects. The temperature effect on the structural parameters, thermal expansions, heat capacities, Grueneisen parameters, and Debye temperatures are determined from the non-equilibrium Gibbs functions and compared to available data.
- OSTI ID:
- 20637169
- Journal Information:
- Acta Materialia, Vol. 53, Issue 5; Other Information: DOI: 10.1016/j.actamat.2004.11.039; PII: S1359-6454(04)00724-4; Copyright (c) 2004 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 1359-6454
- Country of Publication:
- United States
- Language:
- English
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