First-Principles Calculations of Thermoelectric PbSe₂ Compound to Predict its Elastic Properties

Abstract:

The influencing effect of pressure on structural stability and elastic properties of PbSe₂ compound is mainly investigated by first-principles method and homogenization method of the Y parameter. The optimized structural parameters at zero pressure are a=b=6.446Å, c=7.887Å (GGA method) and a=b=6.316Å, c=7.651Å (LDA method), which has good agreement with the experimental and theoretical values. Our calculated lattice parameters and Se-Se bond length are in excellent agreement with experimental data. PbSe₂ compound is energetically stable with a good alloying ability. The elastic constants are calculated, and then the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropy factor are determined. Besides, Y parameter method is used to investigate changes of the Poisson ratio, Young’s and shear moduli of PbSe₂ within different normal orientation crystal planes. Results show that: 1) Young’s modulus is about 48.37 GPa from GGA and 58.87 GPa from LDA by Reuss-Voigt-Hill estimation, which is averaged about 53.62 GPa; 2) The PbSe₂ compound is ductile according to B/G ratio. The universal anisotropic index AU shows that PbSe₂ exhibits a fairly high elastic anisotropy.

• Periodical: Materials Science Forum (Volume 956)
• Pages: 46-54
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.956.46
• Online since: June 2019
• Authors: Jia Fu*, Tian Hou, Jing Rui Chen
• Keywords: Anisotropic Characteristics, First-Principles Calculation, Mechanical Properties, PbSe₂ Compound, Y Parameter

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