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Home  >  Journal list  >  MATERIALS TRANSACTIONS  >  Vol.46  No.6 (2005)  >  pp.1127-1130

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Thermodynamic Properties of Transition Metals Using Face-Centered-Cubic Lattice Model with Renormalized Potentials

Ryoji Sahara1), Hiroshi Mizuseki1), Kaoru Ohno2) and Yoshiyuki Kawazoe1)
1) Institute for Materials Research, Tohoku University
2) Department of Physics, Graduate School of Engineering, Yokohama National University

The thermodynamic properties of transition metals are studied by introducing face-centered cubic (FCC) lattice model. In order to treat actual systems as quantitatively as possible, empirical second moment approximation (SMA) potentials proposed by Rosato et al. and by Cleri et al., which have been used widely for molecular dynamics (MD) simulations, are employed. To overcome shortcomings of lattice-gas models such as neglecting internal entropy of the system, the potential is mapped onto FCC lattice using the renormalization technique. It is found that the computed linear thermal expansion coefficients agree well with the results of MD simulations.

transition metal, lattice-gas model, thermal expansion, renormalization, potential renormalization, molecular dynamics

Received: January 14, 2005
Accepted: March 08, 2005 , Published online: October 18, 2005
Copyright (c) 2005 The Japan Institute of Metals



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