Molecular dynamics study on superheating of Pd at high heating rates |
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| Authors: | Xin Liu Changgong Meng Changhou Liu |
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| Affiliation: | 1. Department of Chemistry , Dalian University of Technology , Dalian, 116024, P. R. China chemnet@dlut.edu.cn;3. Department of Chemistry , Dalian University of Technology , Dalian, 116024, P. R. China |
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| Abstract: | Molecular dynamics simulations are employed here to study the melting and superheating behaviors of bulk Palladium at high heating rates. Quantum Sutton-Chen many body potential is used for these simulations. Being heated, the superheating and melting behavior is found to be strongly affected by the heating rate, and heating rate induced randomization during non-equilibrium heating processes is found to be the main driving force for phase transformation, and it eliminates the energy barrier for nucleation. Not only Pd crystals but also Pd crystals with defects are studied. And the upper limit of heating rate induced superheating is determined to be around 2100?K. |
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| Keywords: | Molecular dynamics simulations Melting Phase transformation |
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