Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 13 of 13
Diffusion in Layered Transition Metal Oxides
Layered transition-metal oxides of the LiMO2 family (with M typically Co, Ni, or Mn) are widely used as cathodes in high ...
Engineering SciencesMaterials Science-
Electron/Hole Small Polarons in PbTiO3, BaTiO3 and NaNbO3
In this project the stability of small and bound polarons as a possible charge-compensation mechanism in the perovskite ...
Engineering SciencesMaterials Science 
Machine-learning Interatomic Potential for High Entropy Half Heusler Materials
Addressing the urgent challenges of the energy crisis and global warming has become imperative. Thermoelectric (TE) ...
Engineering SciencesMaterials Science
Migration Barriers of Cations in Doped Lead-Free (Ba,Ca) (Zr,Ti) O2 Piezoceramics
(Ba,Ca) (Zr,Ti) O3 (BCZT) is a lead-free piezoelectric material system that has been shown to exhibit outstanding ...
Engineering SciencesMaterials Science
Dislocations for Defect-Based Quantum Computing
A quantum computer is a device that exploits quantum behavior to solve a computational problem that cannot be tackled ...
Natural SciencesTheoretical Condensed Matter PhysicsEngineering SciencesMaterials Science
High-Throughput Design Co-based Heusler Alloys as Multi-Functional Magnetic Materials via Substitutional Doping
Heusler alloys are a remarkable class of intermetallic materials with a wide spectrum of intriguing physical properties ...
Engineering SciencesMaterials Science
High-Throughput Design of Chalcogenide Materials for Optoelectronic Devices
Optoelectronic materials have attracted significant attention owing to the global energy shortage and environmental ...
Engineering SciencesMaterials Science
Interatomic Potentials for Li-Si-O and Si-O-C
To understand and study complex materials at the atomic level, it is essential to be able to calculate forces and ...
Engineering SciencesMaterials Science
Inverse Design of Magnetic Materials with Desired Intrinsic Properties
X-ray Absorption Spectroscopy (XAS) is a pivotal technique in material research, requiring numerous sampling points for ...
Engineering SciencesMaterials Science
Machine-Learning Models and Potentials for Various Systems
The simulation of materials on the atomistic scale requires a description of interatomic interactions. Quantum ...
Engineering SciencesMaterials Science
Atomistic Modelling of MAX and MXenes
Layered ternary compounds, known as MAX phases, represent a growing family of materials [1]. They are denoted by a ...
Engineering SciencesMaterials EngineeringMaterials 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
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
