This paper is published in Volume 3, Issue 1, 2018
Area
Material Science
Author
S. K Shukla
Co-authors
Law Kumar Pandey, K. S Upadhyaya
Org/Univ
Goel Institute of Technology & Management, Lucknow, Uttar Pradesh, India
Pub. Date
23 January, 2018
Paper ID
V3I1-1158
Publisher
Keywords
Lattice Dynamics, Phonon Dispersion Curves, Debye Temperature, Two Phonon IR and Raman Spectra, Anharmonic Elastic Constants, Combined Density of States

Citationsacebook

IEEE
S. K Shukla, Law Kumar Pandey, K. S Upadhyaya. Lattice Dynamics of ND4Cl and TlCl using Vander Walls and Three Body Interactions, International Journal of Advance Research, Ideas and Innovations in Technology, www.IJARnD.com.

APA
S. K Shukla, Law Kumar Pandey, K. S Upadhyaya (2018). Lattice Dynamics of ND4Cl and TlCl using Vander Walls and Three Body Interactions. International Journal of Advance Research, Ideas and Innovations in Technology, 3(1) www.IJARnD.com.

MLA
S. K Shukla, Law Kumar Pandey, K. S Upadhyaya. "Lattice Dynamics of ND4Cl and TlCl using Vander Walls and Three Body Interactions." International Journal of Advance Research, Ideas and Innovations in Technology 3.1 (2018). www.IJARnD.com.

Abstract

Complete lattice dynamical behaviour of ND4Cl as well TlCl have been studied with the help of new phenomenological model, van der Waals three-body force shell model (VTSM), incorporating the effect of van der Waals interactions (vWI) along with long-range screened Coulomb and three-body interactions (TBI) in the frame work of rigid shell model where short range interactions are operative up to the second neighbour in these halides. This new model presents an excellent agreement with available experimental data and a vast improvement for the theoretical available data for phonon dispersion curve (PDCs) for [q00], [qq0] and [qqq] directions in case , variation of Debye Temperature Curve and combined density state (CDS) curve and anharmonic properties such as third and fourth order elastic constants and pressure derivative of second order elastic constants. It is observed this new model presents an excellent agreement with available experimental data and a vast improvement for the theoretical available data for phonon dispersion curve (PDC), variation of Debye Temperature Curve and combined density state (CDS) curve and anharmonic properties such as third and fourth order elastic constants and pressure derivative of second order elastic constants. It is believed that incorporation of van der Waals interaction enables us to produce a vast study of lattice dynamical and other derivable properties. A good agreement has been obtained between experimental and VTSM values for dependant properties.
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