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Hessische Wissenschaftlerinnen und Wissenschaftler unterschiedlichster Disziplinen benötigen Hochleistungsrechnen für ihre Forschung.
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Displaying 1 - 30 of 47
Calculating Reaction Energy Barrier of HCN Formation From CH2O With CuSSZ13 Zeolite Catalyst
Biomass-derived fuels are promising candidates to replace traditional fossil-based fuels for mobility and propulsion but ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie
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 ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Modeling Soft and Biological Matter Systems
The project was majorly dedicated to build cell mechanistic models and study cell mechanics and cell migration. Both ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
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 ...
IngenieurwissenschaftenMaterialwissenschaft
CCDCGAN: Inverse design of crystal structures
Autonomous materials discovery with desired properties is one of the ultimate goals for modern materials science, and ...
NaturwissenschaftenPhysik der kondensierten Materie
Conquering Noise with Hardware Counters on HPC Systems
With increasing system performance and complexity, it is becoming increasingly crucial to examine the scaling behavior ...
IngenieurwissenschaftenInformatik
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Multiscale Modelling of Cement-Based Materials
Overall objective of this project is to develop an elementary physical/chemical bridging model for the chemical reaction ...
IngenieurwissenschaftenBauwesen und Architektur
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 ...
NaturwissenschaftenPhysikalische und Theoretische Chemie
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 ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Calculating Temperature Dependent Properties of 2D Magnets
Predicting the temperature dependent properties of magnetic materials is still challenging, which cannot be dealt with ...
IngenieurwissenschaftenMaterialwissenschaft
Elucidating the CO2 Activation in the Context of the Reverse Water Gas Shift Reaction
The aim of the last project was to understand the CO2 activation over Au and Cu loaded ceria and bare indium oxide. In ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
High-Throughput Design of New Perovskite Oxide Antiferroelectric Materials
Antiferroelectric (AFE) materials have recently been of a great interest, due to their unique applications in the energy ...
NaturwissenschaftenPhysik der kondensierten Materie
High Throughput Optimization of Permanent Magnetic Materials
Magnetic materials are key components for energy harvesting and conversion, information technology and sensor ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Molecular Dynamics Simulation of a Tribology System
The MD method is suitable for studying the behavior of liquid molecular systems. According to past investigations in the ...
IngenieurwissenschaftenWärmeenergietechnik, Thermische Maschinen, Strömungsmechanik
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 ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
NaturwissenschaftenPhysik der kondensierten MaterieIngenieurwissenschaftenMaterialwissenschaft
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Testing and Development of Methods for the Calculation of Phase Diagrams of Interatomic Potentials
Understanding the behavior of different materials not only furthers general knowledge, but can also often be used for ...
NaturwissenschaftenStatistische Physik, Weiche Materie, Biologische Physik, Nichtlineare Dynamik
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 ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
IngenieurwissenschaftenMaterialwissenschaft
Calculations of Vibrational Spectra for Different Facets of Ceria Using Density Functional Theory (DFT)
Ceria is an important support material for precious metals to catalyze oxidation reactions such as CO oxidation or the ...
NaturwissenschaftenChemische Festkörper- und Oberflächenforschung
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 ...
IngenieurwissenschaftenMaterialwissenschaft
High Throughput Screening for Spin-Polarized Current in Noncollinear Materials
Like perovskite materials, antiperovskites (APVs) display many intriguing physical properties. Particularly, the ...
NaturwissenschaftenPhysik der kondensierten Materie
High Throughput Screening of Topological Properties in Ferromagnets
In this work, we performed first-principles calculations to evaluate the anomalous Hall conductivity as well as the ...
NaturwissenschaftenPhysik der kondensierten Materie
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 ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
IngenieurwissenschaftenMaterialwissenschaft
