This paper describes the calculation of material properties of copper (Cu) using the molecular dynamics method. Vacancy formation energy, bulk modulus, surface energy and melting point are calculated using different potentials such as the Morse potential and Embedded Atom Method (EAM). Results obtained from different potentials are discussed and compared with experimental results.
- Pressure Vessels and Piping Division
Calculation of Material Properties Using Molecular Dynamics Simulation
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Park, YH, & Tang, J. "Calculation of Material Properties Using Molecular Dynamics Simulation." Proceedings of the ASME 2007 Pressure Vessels and Piping Conference. Volume 2: Computer Applications/Technology and Bolted Joints. San Antonio, Texas, USA. July 22–26, 2007. pp. 337-340. ASME. https://doi.org/10.1115/PVP2007-26122
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