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In this paper,free energy method is used to calculate the melting poing of Al. We adopt the Lennard-Jones (LJ) liquid as the reference system and compare the calculated results with that of Mei,Davenport,and Morris et al. The calculated results show: (1) Using the LJ reference system,the CPU-time consumed for molecular dynamics simulation is reduced to one half of that of Mei,Davenport,and Morris et al while the results are the same; (2) Errors exist in calculated values of melting point in all molecular dynamics simulations using different versions of empirical embedded-atom-model potentials (EAM). For the metal Al,the calculated result using Cai's EAM potential is improved a little comparing with that using EAM potentials in the simulations of Mei,Davenport,and Morris et al.
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Keywords:
- melting point /
- free energy method /
- molecular dynamics simulation







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