Investigation of mechanical and thermal properties of cobalt using a molecular dynamics simulation
The thermal and mechanical properties of pure cobalt were studied by using the molecular dynamics (MD) simulation technique, in the temperature range from 200 K up to melting point. The Cleri-Rosato many-body potential was used as interatomic potential. This MD simulation was employed at the constan...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Isfahan University of Technology
2011-09-01
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| Series: | Iranian Journal of Physics Research |
| Subjects: | |
| Online Access: | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-523&slc_lang=en&sid=1 |
| _version_ | 1818701500416786432 |
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| author | J Davoodi M Asgarikhah |
| author_facet | J Davoodi M Asgarikhah |
| author_sort | J Davoodi |
| collection | DOAJ |
| description | The thermal and mechanical properties of pure cobalt were studied by using the molecular dynamics (MD) simulation technique, in the temperature range from 200 K up to melting point. The Cleri-Rosato many-body potential was used as interatomic potential. This MD simulation was employed at the constant pressure, constant temperature (NPT) ensemble. The temperature and pressure of the system were controlled by Nose-Hoover thermostat and Berendsen Barostat, respectively. We computed the variation of the cohesive energy, the order parameter, the bulk modulus, and the elastic stiffness constants at different temperatures for this metal. The thermal expansion coefficient and the isobaric heat capacity were calculated as a function of temperature by fitting the lattice parameter and the cohesive energy to a quadratic polynomial equation, respectively. Our computed results showed a good agreement with the experimental results available. |
| first_indexed | 2024-12-17T15:21:50Z |
| format | Article |
| id | doaj.art-458b2332a4ad43428edaf22a07d49808 |
| institution | Directory Open Access Journal |
| issn | 1682-6957 |
| language | English |
| last_indexed | 2024-12-17T15:21:50Z |
| publishDate | 2011-09-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Iranian Journal of Physics Research |
| spelling | doaj.art-458b2332a4ad43428edaf22a07d498082022-12-21T21:43:23ZengIsfahan University of TechnologyIranian Journal of Physics Research1682-69572011-09-01112161166Investigation of mechanical and thermal properties of cobalt using a molecular dynamics simulationJ DavoodiM AsgarikhahThe thermal and mechanical properties of pure cobalt were studied by using the molecular dynamics (MD) simulation technique, in the temperature range from 200 K up to melting point. The Cleri-Rosato many-body potential was used as interatomic potential. This MD simulation was employed at the constant pressure, constant temperature (NPT) ensemble. The temperature and pressure of the system were controlled by Nose-Hoover thermostat and Berendsen Barostat, respectively. We computed the variation of the cohesive energy, the order parameter, the bulk modulus, and the elastic stiffness constants at different temperatures for this metal. The thermal expansion coefficient and the isobaric heat capacity were calculated as a function of temperature by fitting the lattice parameter and the cohesive energy to a quadratic polynomial equation, respectively. Our computed results showed a good agreement with the experimental results available.http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-523&slc_lang=en&sid=1cobaltmolecular dynamics simulationCleri-Rosato potentialmechanical propertiesthermal properties |
| spellingShingle | J Davoodi M Asgarikhah Investigation of mechanical and thermal properties of cobalt using a molecular dynamics simulation Iranian Journal of Physics Research cobalt molecular dynamics simulation Cleri-Rosato potential mechanical properties thermal properties |
| title | Investigation of mechanical and thermal properties of cobalt using a molecular dynamics simulation |
| title_full | Investigation of mechanical and thermal properties of cobalt using a molecular dynamics simulation |
| title_fullStr | Investigation of mechanical and thermal properties of cobalt using a molecular dynamics simulation |
| title_full_unstemmed | Investigation of mechanical and thermal properties of cobalt using a molecular dynamics simulation |
| title_short | Investigation of mechanical and thermal properties of cobalt using a molecular dynamics simulation |
| title_sort | investigation of mechanical and thermal properties of cobalt using a molecular dynamics simulation |
| topic | cobalt molecular dynamics simulation Cleri-Rosato potential mechanical properties thermal properties |
| url | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-523&slc_lang=en&sid=1 |
| work_keys_str_mv | AT jdavoodi investigationofmechanicalandthermalpropertiesofcobaltusingamoleculardynamicssimulation AT masgarikhah investigationofmechanicalandthermalpropertiesofcobaltusingamoleculardynamicssimulation |