期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 749, 期 -, 页码 283-292出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2018.03.253
关键词
Oxides; Structural properties; Elastic constants; Mechanical properties; First-principles
资金
- National Natural Science Foundation of China [51501017, 61604016]
- Fundamental Research Funds for the Central Universities of Chang'an University [310831171013, CHD2017ZD142]
Based on the optimized structures, the individual elastic stiffness constants C-ij of three ambient pressure polymorphs including cubic (fluorite, Fm (3) over barm), tetragonal (P4(2)/nmc) and monoclinic (baddeleyite, P2(1)/c), as well as three high-pressure orthorhombic polymorphs containing ortho-I (brookite, Pbca), ortho-II (cotunnite, Pnma) and ortho-III (Pca2(1)) phases of ZrO2 have been calculated by finite difference method. Accordingly, the mechanical properties of the polycrystalline aggregates including bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio v and universal elastic anisotropy index A(U) have been predicted. It is found that, the ortho-II (Pnma), ortho-I (Pbca) and cubic phases have higher fracture strength, while the ortho-II (Pnma), ortho-III (Pca2(1)) and cubic phases have higher yield strength and plastic strength. The ductility of the six polycrystalline ZrO2 phases decreases in the sequence of tetragonal, ortho-I (Pbca), ortho-II (Pnma), cubic, ortho-III (Pca2(1)) and monoclinic. The elastic anisotropy of tetragonal (especially) and cubic ZrO2 is larger and prone to cause stress concentration and microcracks. (c) 2018 Elsevier B.V. All rights reserved.
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