Calculation of the Bulk Modulus of Simple and Complex Crystals with the Chemical Bond Method
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- 作者：Siyuan Zhang ; Huiling Li ; Huaiyong Li ; Shihong Zhou ; Xueqiang Cao
- 刊名：Journal of Physical Chemistry B
- 出版年：2007
- 出版时间：February 15, 2007
- 年：2007
- 卷：111
- 期：6
- 页码：1304 - 1309
- 全文大小：223K
- 年卷期：v.111,no.6(February 15, 2007)
- ISSN：1520-5207
文摘
The relation between the lattice energies and the bulk moduli on binary inorganic crystals was studied, andthe concept of lattice energy density is introduced. We find that the lattice energy densities are in good linearrelation with the bulk moduli in the same type of crystals, the slopes of fitting lines for various types ofcrystals are related to the valence and coordination number of cations of crystals, and the empirical expressionof calculated slope is obtained. From crystal structure, the calculated results are in very good agreement withthe experimental values. At the same time, by means of the dielectric theory of the chemical bond and thecalculating method of the lattice energy of complex crystals, the estimative method of the bulk modulus ofcomplex crystals was established reasonably, and the calculated results are in very good agreement with theexperimental values.