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- Title
Bulk modulus for polar covalent crystals.
- Authors
Bo Xu; Qianqian Wang; Yongjun Tian
- Abstract
A microscopic empirical model of bulk modulus based on atomic-scale parameters is proposed. These parameters include the bond length, the effective bonded valence electron (EBVE) number, and the coordination number product of two bonded atoms, etc. The estimated bulk moduli from our model are in good agreement with experimental values for various polar covalent crystals including ionic crystals. Our current work sheds lights on the nature of bulk modulus, provides useful clues for design of crystals with low compressibility, and is applicable to complex crystals such as minerals of geophysical importance.
- Subjects
BULK modulus; CHEMICAL bond lengths; IONIC crystals; COVALENT crystals; CRYSTAL structure
- Publication
Scientific Reports, 2013, p1
- ISSN
2045-2322
- Publication type
Article
- DOI
10.1038/srep03068