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Ryoji Sahara,Hiroshi Mizuseki,Kaoru Ohno,Yoshiyuki Kawazoe 한국물리학회 2008 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.52 No.4
Temperature dependence of the bulk modulus in five fcc metals are analyzed by using a fcc lattice-gas model. To treat actual systems as quantitatively as possible, we introduce two empirical potentials, which have been widely used for molecular dynamics (MD) simulations. The potentials are mapped onto the fcc lattice by using the potential renormalization technique, which gives a reasonable way to map interatomic potentials, such as MD potentials, onto lattice models, in order to overcome the shortcomings of lattice-gas models of neglecting the internal entropy of the system. By comparing the results with experimental, MD and first-principles data, the renormalized potential is found to reproduce the temperature dependence of the bulk modulus well. Temperature dependence of the bulk modulus in five fcc metals are analyzed by using a fcc lattice-gas model. To treat actual systems as quantitatively as possible, we introduce two empirical potentials, which have been widely used for molecular dynamics (MD) simulations. The potentials are mapped onto the fcc lattice by using the potential renormalization technique, which gives a reasonable way to map interatomic potentials, such as MD potentials, onto lattice models, in order to overcome the shortcomings of lattice-gas models of neglecting the internal entropy of the system. By comparing the results with experimental, MD and first-principles data, the renormalized potential is found to reproduce the temperature dependence of the bulk modulus well.