Theoretical investigation on Elastic, Thermodynamic and Optical Properties of Li<sub>3</sub>P Ionic Conductor
DOI:
https://doi.org/10.3329/jsr.v5i1.12413Keywords:
Li3P, ab initio calculations, Elastic properties, Thermodynamic properties, Optical propertiesAbstract
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)
Downloads
257
219
Downloads
Published
How to Cite
Issue
Section
License
© Journal of Scientific Research
Articles published in the "Journal of Scientific Research" are Open Access articles under a Creative Commons Attribution-ShareAlike 4.0 International license (CC BY-SA 4.0). This license permits use, distribution and reproduction in any medium, provided the original work is properly cited and initial publication in this journal. In addition to that, users must provide a link to the license, indicate if changes are made and distribute using the same license as original if the original content has been remixed, transformed or built upon.