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Investigation of mechanical and thermal properties of cobalt using a molecular dynamics simulation

Author(s): J Davoodi | M Asgarikhah

Journal: Iranian Journal of Physics Research
ISSN 1682-6957

Volume: 11;
Issue: 2;
Start page: 161;
Date: 2011;
Original page

Keywords: cobalt | molecular dynamics simulation | Cleri-Rosato potential | mechanical properties | thermal properties

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.

Tango Rapperswil
Tango Rapperswil

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