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Structure and Thermodynamic Properties of Liquid Transition
Metals with Different Embedded-Atom Method Models |
| WANG Jin-Zhao;CHEN Min;GUO Zeng-Yuan |
| Department of Engineering Mechanics, Tsinghua University,
Beijing 100084
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| Cite this article: |
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WANG Jin-Zhao, CHEN Min, GUO Zeng-Yuan 2002 Chin. Phys. Lett. 19 324-326 |
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Abstract Pair distribution functions and constant-volume heat capacities of liquid copper, silver and nickel have been calculated by molecular dynamics simulations with four different versions of embedded-atom method (EAM) model, namely, the version of Johnson, Mei Cai and Pohlong. The simulated structure properties with the four potential models show reasonable agreements with experiments and have little difference with each other. While the calculated heat capacities with different EAM versions show remarkable discrepancies. Detailed analyses of the energy of liquid metallic system show that an EAM model to predict successfully the heat capacity should match the state equation first proposed by Rose.
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| Keywords:
31.15.Qg
65.20.+w
61.20.Ja
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Published: 01 March 2002
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