Structural and physicochemical properties of liquid Al-Zn alloys: A combined study based on molecular dynamics simulations and the quasi-lattice theory

摘要

Ordering phenomena have been investigated in liquid Al-Zn alloys performing molecular dynamics (MD) simulations using "empirical oscillating pair potentials." The local structural order is studied by computing two microscopic functions, namely, the concentration fluctuation function and the Warren-Cowley short-range order parameter. We also study the influence of ordering phenomena on transport properties like diffusivity and viscosity. The MD results are confronted to those determined from measurements and in the framework of the quasi-lattice theory. (C) 2014 AIP Publishing LLC.