Theoretical investigation on Elastic, Thermodynamic and Optical Properties of Li<sub>3</sub>P Ionic Conductor

Authors

  • M. A. Hossain Mawlana Bhashani Science and Technology University
  • A. K. M. A. Islam International Islamic University Chittagong

DOI:

https://doi.org/10.3329/jsr.v5i1.12413

Keywords:

Li3P, ab initio calculations, Elastic properties, Thermodynamic properties, Optical properties

Abstract

The elastic, thermodynamic and optical properties of Li3P have been studied for the first time using the plane-wave ultrasoft pseudopotential technique which is based on the first-principles density functional theory (DFT) with generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants, Youngs modulus E, bulk modulus B, shear modulus G, Cauchys pressure, Pughs ductility index (G/B), and Poissons ratio ? have been calculated and discussed. The temperature and pressure dependence of bulk modulus, Debye temperature, specific heats, and volume thermal expansion coefficient are all obtained through the quasi-harmonic Debye model with phononic effects for T = 0-1000 K and P = 0-35 GPa. The large reflectivity in the ultraviolet energy region between 7 13.4 eV indicates the material to be a good candidate as coating to avoid solar heating.

© 2013 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.

doi: http://dx.doi.org/10.3329/jsr.v5i1.12413        J. Sci. Res. 5 (1), 33-42 (2013)

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Author Biographies

M. A. Hossain, Mawlana Bhashani Science and Technology University

Assistant Professor

Department of Physics

A. K. M. A. Islam, International Islamic University Chittagong

Vice Chancellor, IIUC

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Published

2012-12-26

How to Cite

Hossain, M. A., & Islam, A. K. M. A. (2012). Theoretical investigation on Elastic, Thermodynamic and Optical Properties of Li<sub>3</sub>P Ionic Conductor. Journal of Scientific Research, 5(1), 33–42. https://doi.org/10.3329/jsr.v5i1.12413

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Section

Section A: Physical and Mathematical Sciences