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Structural stability and mechanical properties of Pt–Zr alloys from first-principles.
- Source :
-
Journal of Alloys & Compounds . Sep2015, Vol. 643, p49-55. 7p. - Publication Year :
- 2015
-
Abstract
- The correlation between structural stability and mechanical properties of Pt–Zr alloys is systematically investigated by first-principles calculations. Additionally, the thermodynamic properties and electronic structure are discussed in detail. The convex hull indicates that the Pt 10 Zr 7 with orthorhombic structure is more stable than other Pt–Zr alloys at ground state. The bulk modulus of Pt–Zr alloys increases linearly as Pt concentration increases. Pt 8 Zr has strong volume deformation resistance, which is derived from the high Pt concentration. Pt 3 Zr exhibits strong shear deformation resistance and has high elastic stiffness, which originated from the strong Pt–Pt metallic bond along the b- direction. The trend of Debye temperature is consistent with the variation of shear modulus and Young’s modulus, and the calculated Debye temperature of Pt 3 Zr is 342 K, which is bigger than other Pt–Zr alloys. The results provide a helpful for the design of Pt-based high-temperature structural materials with excellent mechanical properties. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09258388
- Volume :
- 643
- Database :
- Academic Search Index
- Journal :
- Journal of Alloys & Compounds
- Publication Type :
- Academic Journal
- Accession number :
- 102852170
- Full Text :
- https://doi.org/10.1016/j.jallcom.2015.04.130