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Molecular Dynamics Simulation on a Glassforming NiZr- System: Diffusion Coefficients and Critical Temperature | | A.B. Mutiara
; | | Date: |
1 Aug 2008 | | Abstract: | The diffusion coefficients of Ni DNi and Zr DZr, and also the critical
temperature Tc of the system, as results of data analysis from Molecular
Dynamics (MD) Simulation, are presented. An NpT-Ensemble of 648 atoms is
simulated in a Box with L ~ 26,2 Angstrom by using Stillinger-Weber potential
model with adopting paramaters for NiZr-System that based on results of
first-principle electron teori from Hausleitner and Hafner. The present
simulations are carried out by numerically integrating the Newtonian equation
of atoms, and for integrating a fifth order predictor- corrector algorithm is
used with time step dt = 2.5 10-15 s. Then diffusion coefficients and a
critical temperature Tc are analyzed qualitatively on the basis of mode-
coupling theory (MCT) for glass transition (GT). One of MCT-predictions is that
temperature dependence of Diffusion coefficients follows a power-law with non-
universal exponent parameter gamma, namely Di ~|T-Tc|^gamma From analysis
results it is found that Tc ~ 950 K with gamma ~ 1.8 for Ni-atom and gamma ~
2.0 for Zr-atom. | | Source: | arXiv, 0808.0041 | | Services: | Forum | Review | PDF | Favorites | |
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