Ab initio calculations of the mechanical properties of SrAl2O4 stuffed tridymite
作者： Hiroshi Yamada , Chao-Nan Xu
DOI: 10.1063/1.2828159
关键词: Poisson's ratio 、 Modulus 、 Crystallography 、 Materials science 、 Pseudopotential 、 Bulk modulus 、 Young's modulus 、 Ab initio quantum chemistry methods 、 Tridymite 、 Ceramic 、 Thermodynamics
摘要: We report for the first time complete set of elastic coefficients mechanoluminescent material SrAl2O4 stuffed tridymite determined by first-principles plane-wave pseudopotential total energy method. calculate other mechanical properties (i.e., bulk modulus, Young’s and Poisson’s ratio) this from determined, compare them with corresponding experimental calculated results typical oxides, indicating that is a relatively soft ceramic oxide. In addition, we investigate crystal structure at elevated hydrostatic pressures up to 10GPa confirm anisotropic deformation in lattice.
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