<i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS)
An ab initio plane-wave Pseudopotential calculations using the density functional theory (DFT) implementing the generalised gradient approximation (GGA) to study the structural, elastic constants, phonon dispersion curves, density of state and thermal properties of BeS. Also we calculated the shear...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Joint Coordination Centre of the World Bank assisted National Agricultural Research Programme (NARP)
2018-02-01
|
| Series: | Journal of Applied Sciences and Environmental Management |
| Subjects: | |
| Online Access: | https://www.ajol.info/index.php/jasem/article/view/166298 |
| _version_ | 1797227951541977088 |
|---|---|
| author | B.E. Iyorzor M.I. Babalola E.E. Aigbekaen |
| author_facet | B.E. Iyorzor M.I. Babalola E.E. Aigbekaen |
| author_sort | B.E. Iyorzor |
| collection | DOAJ |
| description |
An ab initio plane-wave Pseudopotential calculations using the density functional theory (DFT) implementing the generalised gradient approximation (GGA) to study the structural, elastic constants, phonon dispersion curves, density of state and thermal properties of BeS. Also we calculated the shear modulus, Young’s modulus, Poisson’s ratio, and the Zener’s anisotropic factors. The calculated properties are agreement with previous experimental and theoretical results. The quasi-harmonic approximation is applied to determine the thermal properties, and these properties are in good agreement with available literatures. The major results of the properties determined were discussed.
Keywords: Poisson’s ratio, Plane-Wave Pseudopotential, Quasi-Harmonic Approximation, Lattice Parameter
|
| first_indexed | 2024-04-24T14:48:58Z |
| format | Article |
| id | doaj.art-29f0b40f8a784a9f89870072e6a6393c |
| institution | Directory Open Access Journal |
| issn | 2659-1502 2659-1499 |
| language | English |
| last_indexed | 2024-04-24T14:48:58Z |
| publishDate | 2018-02-01 |
| publisher | Joint Coordination Centre of the World Bank assisted National Agricultural Research Programme (NARP) |
| record_format | Article |
| series | Journal of Applied Sciences and Environmental Management |
| spelling | doaj.art-29f0b40f8a784a9f89870072e6a6393c2024-04-02T19:52:16ZengJoint Coordination Centre of the World Bank assisted National Agricultural Research Programme (NARP)Journal of Applied Sciences and Environmental Management2659-15022659-14992018-02-0122110.4314/jasem.v22i1.8<i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS)B.E. IyorzorM.I. BabalolaE.E. Aigbekaen An ab initio plane-wave Pseudopotential calculations using the density functional theory (DFT) implementing the generalised gradient approximation (GGA) to study the structural, elastic constants, phonon dispersion curves, density of state and thermal properties of BeS. Also we calculated the shear modulus, Young’s modulus, Poisson’s ratio, and the Zener’s anisotropic factors. The calculated properties are agreement with previous experimental and theoretical results. The quasi-harmonic approximation is applied to determine the thermal properties, and these properties are in good agreement with available literatures. The major results of the properties determined were discussed. Keywords: Poisson’s ratio, Plane-Wave Pseudopotential, Quasi-Harmonic Approximation, Lattice Parameter https://www.ajol.info/index.php/jasem/article/view/166298Poisson’s ratioPlane-Wave PseudopotentialQuasi-Harmonic ApproximationLattice Parameter |
| spellingShingle | B.E. Iyorzor M.I. Babalola E.E. Aigbekaen <i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS) Journal of Applied Sciences and Environmental Management Poisson’s ratio Plane-Wave Pseudopotential Quasi-Harmonic Approximation Lattice Parameter |
| title | <i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS) |
| title_full | <i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS) |
| title_fullStr | <i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS) |
| title_full_unstemmed | <i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS) |
| title_short | <i>Ab initio</i> calculation of the structural, mechanical and thermodynamic properties of Beryllium Sulphide (BeS) |
| title_sort | i ab initio i calculation of the structural mechanical and thermodynamic properties of beryllium sulphide bes |
| topic | Poisson’s ratio Plane-Wave Pseudopotential Quasi-Harmonic Approximation Lattice Parameter |
| url | https://www.ajol.info/index.php/jasem/article/view/166298 |
| work_keys_str_mv | AT beiyorzor iabinitioicalculationofthestructuralmechanicalandthermodynamicpropertiesofberylliumsulphidebes AT mibabalola iabinitioicalculationofthestructuralmechanicalandthermodynamicpropertiesofberylliumsulphidebes AT eeaigbekaen iabinitioicalculationofthestructuralmechanicalandthermodynamicpropertiesofberylliumsulphidebes |