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First-principles calculations of the elastic and electronic properties of the cubic perovskites SrMO3 (M = Ti, V, Zr and Nb) in comparison with SrSnO3

✍ Scribed by I.R. Shein; V.L. Kozhevnikov; A.L. Ivanovskii


Book ID
113913349
Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
711 KB
Volume
10
Category
Article
ISSN
1293-2558

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The thermodynamic properties of solid solutions with body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures in the Al-TM (TM = Ti, Zr and Hf) systems are calculated from first-principles using cluster expansion (CE), Monte-Carlo simulation and supercell meth