Affiliation:
1. Département de Physique et d'Astronomie, Université de Moncton, 165 Avenue Massey, Moncton, NB, E1A 3E9, Canada
Abstract
We have used the molecular-dynamic method for the calculation of the structural, dynamic and elastic properties of group BeS , BeSe and BeTe compounds for temperature ranging from 300 to 1200 K. Tersoff potential has been used to model the interaction between the groups II–VI compound atoms. The structural properties of cubic BeS , BeSe and BeTe have been calculated, and good agreement between the calculated and experimental values have been found. We have also predicted the elastic constants and diffusion coefficients of BeS , BeSe and BeTe . The values found compare very well with the theoretical results. For the temperature range under study, all elastic constants and dynamic properties show a softening with increasing temperature very similar to the theoretical calculations.
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
16 articles.
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1. Study on structural, mechanical, electronic, vibrational, optical and thermo-dynamical behaviour of ZB Structured BeZ (Z=S, Se and Te) using ATK-DFT;Metallurgical and Materials Engineering;2020-09-30
2. Strain induced modifications in the structural, electronic, and vibrational properties of beryllium chalcogenides;AIP Advances;2020-01-01
3. BeTe: elastic constants, internal-strain parameter, acoustic attenuation;New Data and Updates for several IIa-VI Compounds (Structural Properties, Thermal and Thermodynamic Properties, and Lattice Properties);2014
4. BeTe: lattice parameters;New Data and Updates for several IIa-VI Compounds (Structural Properties, Thermal and Thermodynamic Properties, and Lattice Properties);2014
5. BeSe: bulk modulus;New Data and Updates for several IIa-VI Compounds (Structural Properties, Thermal and Thermodynamic Properties, and Lattice Properties);2014