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First-principles determination of the structure, elastic constant, phase diagram and thermodynamics of NiTi alloy

✍ Scribed by Zhao-Yi Zeng; Cui-E Hu; Ling-Cang Cai; Xiang-Rong Chen; Fu-Qian Jing


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
615 KB
Volume
405
Category
Article
ISSN
0921-4526

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First-principles study of the structural
✍ B. Ghebouli; M.A. Ghebouli; M. Fatmi; A. Bouhemadou πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 756 KB

The structural, elastic, electronic, optical and thermodynamic properties of the perovskite chloride CsCdCl 3 were investigated using the pseudo-potential plane wave (PP-PW) within the Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA). The computed lattice parameter agre