Electronegativity (EN) can be used to estimate the bulk modulus of different types of crystal materials on the basis of a newly proposed bulk modulus model. The bulk moduli of A N B 8ÀN and A m B n type compounds, spinel-and chalcopyritestructured compounds as well as polymorphic ABO 4 compounds are calculated and the results agree well with the experimental values. Upon the concept of EN, bond modulus and effective ionicity are introduced to describe the resisting ability of a chemical bond to compression, which is the origin of the bulk modulus of crystals. The current work allows us to rationally design crystal materials with high bulk modulus on the basis of their element compositions, e.g. the suitable option of EN shown in this work.
For the first time, a general viewpoint of electronegativity and chemical bond in alloy semiconductors, e.g., Mg x Zn 1-x O (x = 0.0-1.0) was proposed. The variation of bulk modulus and bond length, as well as their dependence on Mg concentration x were quantitatively simulated. The bulk moduli of Mg x Zn 1-x O alloys decrease with increasing Mg concentration x. The detailed variation of bond lengths of both Mg–O and Zn–O in Mg x Zn 1-x O alloys in the whole composition range was determined, which is less than 0.007 Å. The valence state of Mg is larger than that of Zn when x = 0.0-1.0, which leads to the increase of valence state of O with increasing Mg concentration x. The current results clearly indicate that Mg x Zn 1-x O condenses in an alloy state.
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