Here are some movies illustrating various atomistic simulations using aixCCAD; the aixCCAD results have been processed with the help of the wxDragon visualization program.
The first movie shows you the simulation of crystalline aluminum nitride in which the periodic boundary conditions have been incorrectly specified (too large b lattice constant, upward direction); have a look how the system automatically corrects this geometrical fault due to the correct internal parameterization: AlN simulation
The next movie illustrates the structural relaxation of a heavily distorted bulk of iron atoms in which the individual atoms have been shifted away from their equilibrium positions by roughly 0.3 A in a random fashion. Within less than the blink of an eye, Fe recrystallizes to become a nice, body-centered cubic solid, as expected: bcc-Fe simulation
What happens if we chemically combine the above systems in order to investigate chemical reactions? The next movie shows the sputtering of energy-rich molecules of aluminum nitride onto a solid target made up from bcc-Fe. Upon hitting the surface, the AlN molecules break apart, and nitrogen atoms move into the solid in which they become nitride ions. Leftover aluminum atoms together with the majority Fe atoms form an Fe/Al alloy zone close to the surface: Fe/AlN sputtering experiment
Institute
of Inorganic Chemistry
Chair of Solid-State and Quantum Chemistry
Prof. Dr. R. Dronskowski
