Elastic constants perovskites

We have also calculated the elastic constants of MgSi03-perovskite (Table 3). They give further support to our conclusions about the structural distortion under pressure. They were obtained by direct calculations of... 

TABLE 3. Elastic constants of MgSi03-perovskite. a) This work, b) Cohen [2], c) Matsui et al [37],d) Yeganeh-Haeri [33]. 

Lifson S, Warshel A (1968) Consistent force field for calculations of conformations, vibrational Spectra and enthalpies of cycloalkane and n-alkane molectrles. J Chem Phys 49 5116-5129 Lubin MI, Bylaska EJ, Weare JH (2000) Ab initio molecttlar dynamics simulations of aluminum ion solvation in water clusters. Chem Phys Lett 322 447-453 Matsui M (1988) Molecular dynamics study of MgSiOs perovskite. Phys Chem Miner 16 234-238 Matsui M, Busing WR (1984) Computational modehng of the structrrre and elastic constants of the olivine and spinel forms of Mg2Si04. Phys Chem Miner 11 55-59 Matsrri M, Materrmoto T (1982) An interatomic potential-function model for Mg, Ca and CaMg olivines. 

Table 9.30. The optimized lattice constants a (A), bulk moduli B (GPa) and elastic constants Cij (in 10 dyn/cm ) for perovskites SrTiOa (STO), BaTi03(BTO), PbTiOs(TO),...

The piezoelectric behavior of several ferroelectric perovskite-like materials is of technological importance, and this is due to the combination of high dielectric constant and spontaneous polarization exhibited by these materials. The piezoelectric effect refers to the development of an electric polarization by the application of a stress. Conversely, an electric field applied to the crystal causes it to become elastically strained. In one-dimensional notation, the polarization P is related to the mechanical stress X and electric field E through the equation... 

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