Electronegativity‐related bulk moduli of crystal materials

Abstract

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.

Equation of state and electronic properties of EuVO4: A high-pressure experimental and computational study

“…The differences between the zircon and scheelite-type phases are thus 41 and 8 GPa, for TbVO 4 and YVO 4 respectively. In the present study, the difference between the bulk moduli is intermediate, 16 GPa.…”

“…Calculations of K 0 using a semiempirical model have provided values of 134 (26) and 158 (29) GPa for the zircon and scheelite phases, respectively [11]. An electronegativity-based model has provided a bulk modulus value of 140.5 GPa [16]. DFT+U calculations have led to a higher value, K 0 = 172.64…”

An Empirical Bulk Modulus Model of Ternary Chalcopyrite Structure Solids

“…In view of the above, a simple empirical relation has been proposed to evaluate the bulk modulus of ternary chalcopyrite's which are in excellent agreement with the previous estimation. [13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32] A fairly good agreement has been obtained between them.…”

Calculation of impurity energy levels of transition metal ions in inorganic crystals based on electronegativity

“…During last decade, the authors have proposed two sets of EN scale for ionic 15 and covalent 16 crystals, which have been used to correlate with various physical properties such as electronic polarisability, 17 band gap, 18 bulk modulus 19 and hardness. 16,20,21 In this work, the authors established quantitative relationships to calculate the impurity energy levels of transition metal ions from the viewpoint of EN and chemical bond.…”