Elastic properties of oxides in the NaCl-structure

Ab InitioQuantum Mechanical Study of the Structure and Stability of the Alkaline Earth Metal Oxides and Peroxides

“…The bulk moduli for the oxides, which are linearly extrapolated to 0 K, and their derivatives are from Ref. (60). In order to study the effect of the zero point energies and the entropies on the decomposition energetics, we additionally performed atomistic lattice simulations using interatomic potentials, employing the computer code GULP (33,34).…”

Single-crystal elasticity of SrCO3 by Brillouin spectroscopy

“…If we compare the elastic coefficients of SrCO 3 with that of aragonite (CaCO 3 ) both structures display an order of c 11 > c 22 > c 33 and c 11 > c 12 > c 13 but with significantly lower values for c 11 and c 33 in SrCO 3 . Weakening of the longitudinal elastic coefficients related due to the larger ionic radius for Sr 2+ compared to Ca 2+ is also observed in the simple oxides SrO and CaO [35][36][37]. In detail, the x-crystallographic direction is 12% softer than in aragonite under uniaxial stress.…”

High pressure phase transitions in Mg1–xCaxO: Theory

“…Most of the investigations [2][3][4][17][18][19][20] have explained their high-pressure structural, elastic and thermodynamical properties. In the present note, we have presented the structural phase transition and ground state properties of mixed Mg 1Àx Ca x O compounds, using a CTIP model and ab initio method.…”