A Theoretical Investigation of the Effect of Pressure on the Structural, Elastic and Mechanical Properties of ZnS Crystals
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| Natura: | Artículo científico |
| Lingua: | en |
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Sociedade Brasileira de Física
2015
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| _version_ | 1876430768110043136 |
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| author | E. Güler |
| author_facet | E. Güler |
| contents | A Theoretical Investigation of the Effect of Pressure on the Structural, Elastic and Mechanical Properties of ZnS Crystals E. Güler Física, Astronomía y Matemáticas ZnS GULP Shell model Elastic constants Mechanicalproperties Structural, elastic, and mechanical properties of blende-type zinc sulfide ( bt -ZnS) were investigated under pressures up to 20 GPa. Unlike previous theoretical calcula- tions, an existing mixed-type interatomic potential was ap- plied with geometry optimization calculations. B3 → B1 phase transition pressure was obtained as 17 GPa under zero pres- sure and temperature. Pressure dependence of typical cubic elastic constants, bulk, shear and Young moduli, elastic wave velocities, Kleinman parameter, static and high-frequency di- electric constants of bt -ZnS were also obtained. Overall, our results for the considered parameters of bt -ZnS are in good agreement with experiments and better than those of several available theoretical data. 2015 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46439436005 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.3 Vol.45 |
| format | Artículo científico |
| id | redalyc_46439436005 |
| institution | Redalyc |
| language | en |
| publishDate | 2015 |
| publisher | Sociedade Brasileira de Física |
| spellingShingle | A Theoretical Investigation of the Effect of Pressure on the Structural, Elastic and Mechanical Properties of ZnS Crystals E. Güler Física, Astronomía y Matemáticas ZnS GULP Shell model Elastic constants Mechanicalproperties A Theoretical Investigation of the Effect of Pressure on the Structural, Elastic and Mechanical Properties of ZnS Crystals E. Güler Física, Astronomía y Matemáticas ZnS GULP Shell model Elastic constants Mechanicalproperties Structural, elastic, and mechanical properties of blende-type zinc sulfide ( bt -ZnS) were investigated under pressures up to 20 GPa. Unlike previous theoretical calcula- tions, an existing mixed-type interatomic potential was ap- plied with geometry optimization calculations. B3 → B1 phase transition pressure was obtained as 17 GPa under zero pres- sure and temperature. Pressure dependence of typical cubic elastic constants, bulk, shear and Young moduli, elastic wave velocities, Kleinman parameter, static and high-frequency di- electric constants of bt -ZnS were also obtained. Overall, our results for the considered parameters of bt -ZnS are in good agreement with experiments and better than those of several available theoretical data. 2015 artículo científico 0103-9733 https://www.redalyc.org/articulo.oa?id=46439436005 en http://www.redalyc.org/revista.oa?id=464 Brazilian Journal of Physics application/pdf Sociedade Brasileira de Física Brazilian Journal of Physics (Brasil) Num.3 Vol.45 |
| title | A Theoretical Investigation of the Effect of Pressure on the Structural, Elastic and Mechanical Properties of ZnS Crystals |
| topic | Física, Astronomía y Matemáticas ZnS GULP Shell model Elastic constants Mechanicalproperties |
| url | https://www.redalyc.org/articulo.oa?id=46439436005 |