Molecular Dynamics Simulation on a Glassforming NiZr- System: Diffusion Coefficients and Critical Temperature

Details Molecular Dynamics Simulation on a Glassforming NiZr- System: Diffusion Coefficients and Critical Temperature Molecular Dynamics Simulation on a Glassforming NiZr- System: Diffusion Coefficients and Critical Temperature

2008-07-31

arxiv.org/abs/0808.0041v1

Physics

Condensed Matter

Materials Science

3 pages, 1 Figure

Scientific paper

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.

Affiliated with

Also associated with

No associations

Rating

Molecular Dynamics Simulation on a Glassforming NiZr- System: Diffusion Coefficients and Critical Temperature does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Molecular Dynamics Simulation on a Glassforming NiZr- System: Diffusion Coefficients and Critical Temperature, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Molecular Dynamics Simulation on a Glassforming NiZr- System: Diffusion Coefficients and Critical Temperature will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-643147