Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 12 of 12
A Machine-Learning Interatomic Potential for the Si-O System
Nowadays, atomistic simulations are becoming more and more important. Due to the increasing availability of ...
Engineering SciencesMaterials Science
Electronic Structure Calculations on the Influence of Alkali Metals on the Properties of Ag-Containing Cu(In, Ga)(S, Se)2 Absorber Materials
The compound semiconductor system Cu(In, Ga)(S, Se)2 (short: CIGS) forms the basis for the currently most efficient thin ...
Engineering SciencesMaterials Science
Interatomic Potentials for Amorphous Solids From Second Principles
Metallic glasses (MGs) can be produced by quickly quenching alloy melts. They typically show a higher elastic limit and ...
Engineering SciencesMaterials Science
Investigation of Domain Switching Mechanics of Perovskite Ferroelectrics using Molecular Dynamics Simulations
Ferroelectric ceramics with perovskite structure can be used in novel cooling applications based on the electrocaloric ...
Engineering SciencesProcess Engineering, Technical ChemistryMaterials Science
Reinforcement of High-Entropy Metallic Glasses: A Molecular Dynamics Study
Since their invention in the 1960s, metallic glasses (MGs) gained great attention due to their high strength and elastic ...
Engineering SciencesMaterials Science
Understanding the Detrimental Nature of Dislocations in Layered Cathode Active Materials I
Layered transition metal oxides are employed as cathode materials in high-voltage, rechargeable lithium ion batteries ...
Engineering SciencesMaterials Science
Ab-initio Modeling of Battery Materials
Improved batteries are needed to meet increasing energy demands worldwide (e.g., portable and medical devices, e ...
Engineering SciencesMaterials Science
Chemo-Mechanical Analysis of Inverse Opal Structures as Cathode for Lithium-Ion Batteries
Lithium-ion batteries are the fundamental technology of energy storage for all kind of mobile devices. The never ...
Engineering SciencesMaterials Science
Ductile Shape Memory-Amorphous Nanolaminates
We model the deformation behaviour of metallic amorphous/crystalline nanolaminate systems using molecular-dynamics ...
Engineering SciencesMaterials Science
Interface Phenomena in Battery Materials and Exchange Spring Magnets
The project focused on interface phenomena in battery materials and exchange spring magnets but also studied the ...
Engineering SciencesMaterials EngineeringMaterials Science
Ion Conduction and Defect Formation in Sodium Bismuth Titanate Studied by Density Functional Theory Calculations
Atomistic calculations enable us to observe processes on the micro scale, where common continuum mechanics are not valid ...
Engineering SciencesMaterials Science
Multiscale Modeling of the Impact of Dislocations on the Electro-Chemo-Mechanical Behavior of Lithium-Ion Battery Electrodes
In this project, diffusion in Lithium-ion battery-electrodes is investigated on the microscale. Diffusion is often an ...
Engineering SciencesMaterials Science
