Calculation of the bulk modulus of simple and complex crystals with the chemical bond method.
The relation between the lattice energies and the bulk moduli on binary inorganic crystals was studied, and the concept of lattice energy density is introduced. We find that the lattice energy densities are in good linear relation with the bulk moduli in the same type of crystals, the slopes of fitting lines for various types of crystals are related to the valence and coordination number of cations of crystals, and the empirical expression of calculated slope is obtained. From crystal structure, the calculated results are in very good agreement with the experimental values. At the same time, by means of the dielectric theory of the chemical bond and the calculating method of the lattice energy of complex crystals, the estimative method of the bulk modulus of complex crystals was established reasonably, and the calculated results are in very good agreement with the experimental values.
Zhang
Siyuan
S
Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, and Graduate School, Chinese Academy of Sciences, Changchun 130022, P. R. China.
Li
Huiling
H
Li
Huaiyong
H
Zhou
Shihong
S
Cao
Xueqiang
X