Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 60
Understanding the Detrimental Nature of Dislocations in Layered Cathode Active Materials II
Layered transition metal oxides, derived from the model system LiCoO2, are used as cathode materials in Li-ion batteries ...
Engineering SciencesMaterials Science
Deformation Phenomena in Metallic Glass/High Entropy Nanolaminates
The application of metallic glasses (MGs) is limited by their brittle behavior at room temperature [1]. In order to ...
Engineering SciencesMaterials Science
Structure Discrimination and Magnetic Properties of FeSnN with N =8–15
In the framework of the Collaborative Research Center (CRC 1487), iron is studied as a substitute for rare-earth metals ...
Natural SciencesPhysical and Theoretical Chemistry
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
Quantifying the Dynamic Acceleration upon Coarse-Graining Using Machine Learning
Coarse-Grained molecular dynamics simulation is a promising alternative to all-atom molecular dynamics simulation for ...
Natural SciencesPhysical and Theoretical Chemistry
Structure Discrimination of SnNGa with N = 9–15
Since semiconductors are fundamental for modern technologies, the research is focused on such materials and their ...
Natural SciencesPhysical and Theoretical Chemistry
Understanding and Exploiting an Iron Catalysed Route to New Chemical Synthons
The project focuses on an iron catalysed method to prepare unprecedented chemical synthons, developed in the group of Dr ...
Natural SciencesPhysical and Theoretical Chemistry
Ab-initio Modeling of Battery Materials
One approach to the realization of safer batteries relies on all solid-state batteries (ASSB) which use a non-flammable ...
Engineering SciencesMaterials Science
Ab-Initio Thermodynamics of Refractory Mo-Si-Ti Phases at High Temperatures
Refractory metal silicide systems like Mo-Si-Ti are expected to be ideal substrates in composite materials for high ...
Engineering SciencesMaterials Science
Calculating Temperature Dependent Properties of 2D Magnets
Predicting the temperature dependent properties of magnetic materials is still challenging, which cannot be dealt with ...
Engineering SciencesMaterials Science
Determination of Effective Electric Conductivity of UFG/PEI-Composites Considering Quantum Mechanical Tunnelling Effects
To reduce fuel consumption, the focus in vehicle construction shifts to lightweight constructions based on Mg or Al ...
Engineering SciencesMaterials Science
High Throughput Optimization of Permanent Magnetic Materials
Magnetic materials are key components for energy harvesting and conversion, information technology and sensor ...
Engineering SciencesMaterials Science
Investigation of the Electronic Structure of Nitrogen Photoactivation Complexes
Ammonia derived from atmospheric N2 and fossil H2 in the Haber-Bosch process represents the main source of nitrogen ...
Natural SciencesPhysical and Theoretical Chemistry
Molecular Dynamics Simulation of Laser Powder Bed Fusion of Metallic Glasses
The fabrication of metallic glasses by laser powder melt fusion provides a new way for the synthesis of metallic glasses ...
Engineering SciencesMaterials Science
Multi-Scale Modeling of Additive Manufactured Magnetic Materials
In 2018, Gottschall et al. proposed a multi-stimulit concept for magnetocaloric cooling. [1] The energy consumption ...
Engineering SciencesMaterials Science
Optical Absorption Studies and Quantum Chemistry of a Tin Nanoparticle
Semiconductors are the fundament of modern technology and still in the focus of current research. With decreasing size ...
Natural SciencesPhysical and Theoretical Chemistry
Optical Spectroscopy, Dielectric Properties and Structure Discrimination of Sn+N (20≤N≤40) Clusters
Semiconductor materials are of great importance in the development of technological devices. In particular, the trend ...
Natural SciencesPhysical and Theoretical Chemistry
Quantum Chemical Investigation of Spectroscopic Properties of Iron Complexes as Models for Fe-N-C Fuel Cell Catalysts
Fe-N-C catalysts are a promising substitution material for rare and expensive platinum catalysts on the cathodic side of ...
Natural SciencesPhysical and Theoretical Chemistry
Rational Design of Narrow-Hysteresis Materials by Tailoring Magnetoelastic Interactions
One important aim of modern energy-conserving technologies is magnetic cooling at room temperature. This environmentally ...
Natural SciencesTheoretical Condensed Matter PhysicsEngineering SciencesMaterials Science
Reinforcement of Cr-Mn-Fe-Co-Ni High Entropy Bulk Metallic Glasses: A Molecular Dynamics Study
We investigate the CrMnFeCoNi (Cantor alloy)[1] high-entropy bulk metallic glass (HE-BMG). HE-BMGs are a new amorphous ...
Engineering SciencesMaterials Science
Revealing Temperature-Gradient-Driven Effects in Unconventional Sintering by Non-Isothermal Phase-Field Modeling
Employment of treatments other than heat or pressure control distinguishes the unconventional sintering from the ...
Engineering SciencesMaterials Science
A Cosolvent Surfactant Mechanism Affects Polymer Collapse in Miscible Good Solvents
The coil-globule transition of aqueous polymers is of profound significance in understanding the structure and function ...
Natural SciencesPhysical and Theoretical Chemistry
A Gaussian Approximation Potential for Silica
For the understanding of materials it is often necessary to analyse them on the atomic scale. Molecular dynamics is a ...
Engineering SciencesMaterials Science
An Atomic Scale Perspective of Deformation Mechanims of Metallic Glasses
Holding unique characteristics, such as a high strength and large elastic limit, metallic glasses are advanced materials ...
Engineering SciencesMaterials Science
Analysis of Magnetically Coupled Wavefunctions in Transition Metal Complexes
Magnetic interactions in transition metal complexes arise from coupling of unpaired electrons, usually localized ...
Natural SciencesPhysical and Theoretical Chemistry
Cooperative kinetics of defects and domain structures in ferroelectrics
Thin films of lead zirconate-titanate (PZT) belong to the most widely used ferroelectric materials. They possess large ...
Engineering SciencesMaterials Science
Defect Properties of Lead-Free Antiferroelectrics for Energy Storage Applications
Dielectric capacitors are considered to be promising candidates for energy storage applications in high power ...
Engineering SciencesMaterials Science
Intermediate Bands in Indium Thiospinels
In Cu(In,Ga)(S,Se)2 (CIGS) thin-film solar cells, Ga gradient forms readily during the CIGS growth resulting to a high ...
Engineering SciencesMaterials Science
Modelling of All Solid-State Lithium Ion Thin Film Battery
The solid-solid interface is a critical obstacle to limit the performance of all-solid-state lithium-ion thin film ...
Engineering SciencesMaterials Science
