Accurate method to calculate liquid and solid free energies for embedded atom potentials
نویسندگان
چکیده
منابع مشابه
Accurate method to calculate liquid and solid free energies for embedded atom potentials
Using a perturbation theory with a hard-sphere reference system we have directly calculated free energies of fluid and solid phases of aluminum with an embedded atom model potential. Unlike other approaches such as thermodynamic integration, we do not require any simulations. Moreover, the free energies of the two different phases are calculated in a single approach, unlike approximations like ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2003
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.67.092203