Projects
Hessian scientists of various disciplines are using High Performance Computers for their research.
Projects
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Projekte
Displaying 1 - 30 of 30
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
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
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
The Physical Informed Machine Learning Guided Material Design and Characterization
X-ray Absorption Spectroscopy (XAS) is a pivotal technique in material research, requiring numerous sampling points for ...
Engineering SciencesMaterials Science
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
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
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
High Throughput Optimization of Permanent Magnetic Materials
Magnetic materials are key components for energy harvesting and conversion, information technology and sensor ...
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
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
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 Na-Ion Conductors
NASICON, short for Na+ Superionic Conductor, is a group of materials with the composition Na1+xZr2SixP3-xO12 with 0 < x ...
Engineering SciencesMaterials Science
Multi-Scale Modeling of Additive Manufactured Magnetic Materials
In need for alternatives to conventional cooling devices, the magnetocaloric effect (MCE) is one of the most promising ...
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
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
Investigation of Vacancy Diffusion in Crystalline LIPON Compounds by Means of Density Functional Theory
Due to an ever-increasing energy demand worldwide, new and efficient energy storage systems are needed more and more ...
Natural SciencesPhysical and Theoretical Chemistry
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
Ab-Initio Calculation of Fundamental Properties of Strained Heterostructures
Many opto-electronic devices, such as laser diodes, solar cells or semiconductor sensors, comprise of semiconductor ...
Natural SciencesTheoretical Condensed Matter PhysicsOptics, Quantum Optics and Physics of Atoms, Molecules and PlasmasEngineering SciencesMaterials Science
DFT Based Modeling of the Optical Properties of Dilute Bismides
For the modern communication and information technology semiconductors with improved optoelectronic properties are ...
Natural SciencesTheoretical Condensed Matter PhysicsOptics, Quantum Optics and Physics of Atoms, Molecules and PlasmasEngineering SciencesMaterials Science
Multiscale Simulations Toward Predicting Temperature Dependent Properties of Magnetic Materials
Magnetic materials have been widely used in the modern society due to their intriguing functional properties. For ...
Engineering SciencesMaterials Science
Redox Chemistry of Ternary Graphite Intercalation Compounds
Sodium-ion batteries (SIBs) are considered as alternatives to lithium-ion batteries (LIBs), showing a potential in ...
Natural SciencesPhysical and Theoretical Chemistry
First-Principles Calculations on Stability of Absorber-Buffer Interface in CIGS-Based Thin Filmsolar Cells
In2S3 as alternative for CdS buffer layer in Cu(In, Ga) (S, Se)2 (CIGS)-base thin film solar cells has gained a lot of ...
Natural SciencesMolecular ChemistryEngineering SciencesMaterials Science
