MATERIALS SCIENCE AND CHEMISTRY

The DFG Project SCHM746/154-1 has the objective to investigate strengthening mechanisms in aluminum magnesium alloys using molecular dynamic simulations. Simulating tensile tests in the very short accessible time is leading to high strain rates. These high strain rates together with the limited size of the simulated model is repeatedly leading to retention towards findings by molecular dynamic simulations. To overcome these stigmata, a short insight into two investigations are presented in this project overview, where a good connection between experimentally obtained and simulated results is made.

Laser ablation is a technology which gains more an more importance in drilling, eroding, welding, structuring and marking of all kind of materials. The usage of shorter femtosecond laser pulses promises to improve the quality. Molecular dynamics simulations can contribute to new insights into the not completely comprehended ablation process with these short pulses. Researchers of the University of Stuttgart have developed a program package for the atomistic simulation of laser ablation which can deal with the coupling of the laser light, the heat conduction by the electrons, and the effects of a nascent plasma plume.

Long charging times in mobile energy storage devices limit their applicability. Supercapacitors can fill this technological gap, providing quick charging in the range of minutes with the drawback of less energy being stored compared to high-end lithium-ion batteries. Realistic simulations of carbon-based nanoporous electrodes immersed in mixtures of ionic liquids and organic solvents can give insight about the optimal composition of the electrolyte and the molecular mechanisms of the charging process in supercapacitors.

Aluminum alloys are widely used construction materials. A long tradition in metallurgy provides a lot of knowledge concerning the material behavior while different alloying surcharges are added or manufacturing processes are passed through. The strengthening in Aluminum-Copper alloys is based on different mechanisms, which are namely solid solution hardening, precipitate- and grain-boundary-strengthening. To investigate these empirical well known effects on atomistic length scale Molecular Dynamics (MD) simulations are indispensable.