Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure
We report for the first time the application of a mixed-type interatomic potential to determine the high-pressure elastic, mechanical, and phonon properties of wurtzite zinc sulfide (WZ-ZnS) with geometry optimization calculations under pressures up to 12 GPa. Pressure dependency of typical elastic...
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| Format: | Article |
| Language: | English |
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MDPI AG
2017-06-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/7/6/161 |
| _version_ | 1811187060356153344 |
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| author | Melek Güler Emre Güler |
| author_facet | Melek Güler Emre Güler |
| author_sort | Melek Güler |
| collection | DOAJ |
| description | We report for the first time the application of a mixed-type interatomic potential to determine the high-pressure elastic, mechanical, and phonon properties of wurtzite zinc sulfide (WZ-ZnS) with geometry optimization calculations under pressures up to 12 GPa. Pressure dependency of typical elastic constants, bulk, shear, and Young moduli, both longitudinal and shear wave elastic wave velocities, stability, as well as phonon dispersions and corresponding phonon density of states of WZ-ZnS were surveyed. Our results for the ground state elastic and mechanical quantities of WZ-ZnS are about experiments and better than those of some published theoretical data. Obtained phonon-related results are also satisfactory when compared with experiments and other theoretical findings. |
| first_indexed | 2024-04-11T13:55:44Z |
| format | Article |
| id | doaj.art-317ceff6d03e4b02b6ff992b9df54c55 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-11T13:55:44Z |
| publishDate | 2017-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-317ceff6d03e4b02b6ff992b9df54c552022-12-22T04:20:20ZengMDPI AGCrystals2073-43522017-06-017616110.3390/cryst7060161cryst7060161Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under PressureMelek Güler0Emre Güler1Department of Physics, Hitit University, 19030 Corum, TurkeyDepartment of Physics, Hitit University, 19030 Corum, TurkeyWe report for the first time the application of a mixed-type interatomic potential to determine the high-pressure elastic, mechanical, and phonon properties of wurtzite zinc sulfide (WZ-ZnS) with geometry optimization calculations under pressures up to 12 GPa. Pressure dependency of typical elastic constants, bulk, shear, and Young moduli, both longitudinal and shear wave elastic wave velocities, stability, as well as phonon dispersions and corresponding phonon density of states of WZ-ZnS were surveyed. Our results for the ground state elastic and mechanical quantities of WZ-ZnS are about experiments and better than those of some published theoretical data. Obtained phonon-related results are also satisfactory when compared with experiments and other theoretical findings.http://www.mdpi.com/2073-4352/7/6/161ZnSwurtziteelasticmechanicalphonon |
| spellingShingle | Melek Güler Emre Güler Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure Crystals ZnS wurtzite elastic mechanical phonon |
| title | Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure |
| title_full | Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure |
| title_fullStr | Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure |
| title_full_unstemmed | Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure |
| title_short | Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure |
| title_sort | theoretical analysis of elastic mechanical and phonon properties of wurtzite zinc sulfide under pressure |
| topic | ZnS wurtzite elastic mechanical phonon |
| url | http://www.mdpi.com/2073-4352/7/6/161 |
| work_keys_str_mv | AT melekguler theoreticalanalysisofelasticmechanicalandphononpropertiesofwurtzitezincsulfideunderpressure AT emreguler theoreticalanalysisofelasticmechanicalandphononpropertiesofwurtzitezincsulfideunderpressure |