期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 101, 期 -, 页码 74-89出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2016.10.010
关键词
Anisotropic elasticity; Young's modulus; Y-parameter; Cubic crystal; Hexagonal crystal; Polycrystalline materials
资金
- China Scholarship Council (CSC)
- state key laboratory of solidification processing, Northwestern Polytechnical University
X-ray method to test the material properties and to obtain elastic constants is commonly based on the Reuss model and Kroner model. Y parameter has been turned out to be an effective method to estimate elastic properties of polycrystalline material. Since Y-parameters of cubic polycrystalline material based on the certain uniform stress (Reuss model) has not been given, our work aims to complete this part of the theoretical analysis, which can effectively compare elastic constants measured by the X-ray diffraction method. The structural and the elastic properties of cubic structures (CaO and MgO) and hexagonal structures (CH and Calcite CaCO3) are investigated by the density functional theory method. And then the credibility of Y parameters for determing elastic moduli of cubic structures is proved and elastic properties in typical crystallographic planes of [100], [110] and [111] are also calculated. Meanwhile, Young's moduli of CH and Calcite structure are 58.08 GPa and 84.549 GPa, which are all close to references. Elastic properties of cubic and hexagonal structures under various pressures are calculated and the surface constructions of elastic moduli are drawn, showing the anisotropy at various directions. The crystal structure investigated in this work are typical of some primary or secondary components of Hardened Cements Pastes and their homogenized elastic properties are needed in a hierarchical multi-scale modeling, such as the one developed by some of the authors of this paper.
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