Elastic Properties of <i>&alpha;</i>- and <i>&beta;</i>-phases of Li<sub>3</sub>N

Authors

  • M. A. Hossain Rajshahi University
  • A.K.M. A Islam Rajshahi University
  • F. N. Islam Rajshahi University

DOI:

https://doi.org/10.3329/jsr.v1i2.1763

Keywords:

Li3N, alpha- and beta-phases, Elastic properties, Debye temperature.

Abstract

Investigations of elastic properties of Li3N in both α- and β-phases have been made by first-principles methods (HF-LCAO, DFT as implemented in CRYSTAL98 and in CASTEP). The theoretical equation of state of the α-phase (D46h structure) produced by our total-energy calculations is compared with the experimental EOS. Five independent elastic constants are calculated for the first time for both the phases. These are compared with the available four elastic constants of α-Li3N estimated from the slopes of the acoustic branches in the long wavelength region of the measured phonon dispersion curves. The aggregate elastic moduli (B, G, E), the Poisson’s ratio (ν) and the Debye temperature ΘD as a function of pressure are also calculated and the results discussed.

Keywords: Li3N; α- and β-phases; Elastic properties; Debye temperature.

©?2009 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.

DOI: 10.3329/jsr.v1i2.1763

 

 

 

 

 

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Author Biographies

M. A. Hossain, Rajshahi University

Research Fellow

Department of Physics

Rajshahi University

A.K.M. A Islam, Rajshahi University

Professor

Department of Physics

Rajshahi University

 

F. N. Islam, Rajshahi University

Professor

Department of Physics

Rajshahi University

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Published

2009-04-12

How to Cite

Hossain, M. A., Islam, A. A., & Islam, F. N. (2009). Elastic Properties of <i>&alpha;</i>- and <i>&beta;</i>-phases of Li<sub>3</sub>N. Journal of Scientific Research, 1(2), 182–191. https://doi.org/10.3329/jsr.v1i2.1763

Issue

Section

Section A: Physical and Mathematical Sciences