CARMA Seminar

4:00 pm

Thursday, 29th Aug 2019

VG10, Mathematics Building

Andreas Kromik

(School of Engineering, The University of Newcastle)

Molecular Dynamics Study: Diffusion Properties of Ni-Zr Melts

We present an accurate database of diffusion properties of Ni-Zr melts generated within the framework of the molecular-dynamics method in conjunction with a semi-empirical many-body interatomic potential. The reliability of the model description of Ni-Zr melts is confirmed via comparison of our simulation results with the existing experimental data on diffusion properties on Ni-Zr melts. A statistical mechanical formalism is employed to understand the behaviour of the cross-correlation between the interdiffusion flux and the force caused by the difference in the average random accelerations of atoms of different species in the short time limit. Through further investigation of the diffusion dynamics, the most viable composition range for glass formers is identified.