Comparative Study of Potassium Halides Parameters with Many Body and van der Waals Three Body Force Shell Model [VTBFSM]

U. C. Srivastava

doi:10.9734/BJAST/2012/499

Research Article Open access CC BY 3.0

Comparative Study of Potassium Halides Parameters with Many Body and van der Waals Three Body Force Shell Model [VTBFSM]

U. C. Srivastava

Current Journal of Applied Science and Technology · pp. 35–47 · Published 28 Nov 2011

10.9734/BJAST/2012/499

Abstract

In present paper authors have used the theoretical model for calculation of value of different model parameters of potassium halides by using the effect of Many body (Puri and Verma, 1977) (Basic model for calculation and aurthor directley used the all calculated value of many body) and compared by van der Waals three body force shell model. In presence of both the effects, better result came, which gave good agreement between theoratical and experimental result. Inclusion of van der Waals interactions (VWI) and three body interactions in the framework of a polarizable rigid shell model (RSM) gave FOEC (Forth order elastic constants), which is not possible to calculate only by many body effects. By using VTBFS model we can calculate all parameters like second and third order elastic constants (SOEC, TOEC and FOEC), pressure derivatives of first, second order and cauchy relation. So calculated result, compared well with the corresponding experimental results, which provided important theoratical formula to calculate all the property of alkali halides, earth alkaline metal and also for chalcoganides. So inclusion of [VTBFSM] interactions gave complete theoratical investigation for all type crystals.

Second, third and forth order elastic constants pressure derivatives and Cauchy relation

References (7)

1 Dynamical Theory of Crystal Lattices [DOI]
2 Lattice Dynamics of Alkali Halide Crystals [DOI]
3 Third-Order Elastic Constants of Alkali Halide Crystals [DOI]
4 Born model treatment of the polymorphic transitions of the alkali halides [DOI]
5 Third-Order Elastic Constants of NaCl and KCl Single Crystals [DOI]
6 Van der Waals three-body force shell model (VTSM) for the Lattice dynamical studies of Potassium fluoride
7 BUILDING THE MATTER: MOLECULES AND CHEMICAL BOND

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U. C. Srivastava (2011). Comparative Study of Potassium Halides Parameters with Many Body and van der Waals Three Body Force Shell Model [VTBFSM]. Current Journal of Applied Science and Technology , 35–47. https://doi.org/10.9734/BJAST/2012/499

Affiliations

U. C. Srivastava — Department of Physics, Amity Institute of Applied Sciences, Amity University, Noida-201301, U.P, India

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