Molecular Dynamics Simulation on a Glassforming NiZr System Diffusion Coefficients and Cri.pdfVIP

Proc. of the International Conf. on Electrical, Electronics, Communication, and Information CECI’2001, March 7-8, Jakarta Molecular Dynamics Simulation on a Glassforming NiZr- System: Diffusion Coefficients and Critical Temperature A.B. Mutiara Dept. of Informatics Engineering, Fac. of Industrial Technology, University of Gunadarma, Jl. Margonda Raya No 100, Depok Tel.ext.309 email: amutiara@staff.gunadarma.ac.id Abstract– The diffusion coefficients of Ni DNi and Zr DZr, peak up to the high-frequency region of microscopic and also the critical temperature Tc of the system, as dynamics dominated by vibrational modes [4,5]. results of data analysis from Molecular Dynamics (MD) One of the promising theoretical approaches in this field Simulation, are presented. An NpT-Ensemble of 648 is the mode coupling theory (MCT). The MCT originally atoms is simulated in a Box with L ~ 26,2 Å by using was developed to model critical phenomena [6,7]. The non- Stillinger-Weber potential model with adopting classical behavior of the transport properties near the critical paramaters for NiZr-System that based on results of point was thought to be caused by nonlinear couplings “first-principle” electron teori from Hausleitner and between slow (hydrodynamic and order parameter) modes Hafner. The present simulations are carried out by of the system. In later