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Displaying 1 - 26 of 26
Atomic Scale Modeling of Coherent Phase Transitions in Energy Storage Materials
Hydrogen has emerged as a crucial element in the pursuit of decarbonization and the transition to a sustainable energy ...
IngenieurwissenschaftenMaterialwissenschaft-
Investigation of the Phase Separation Process of Polymer-Monomer Mixtures II
The polymerization of low-density polyethylene takes place at high temperatures and pressures up to 3000 bar. Under ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie 
Multiscale Modelling of Cement-Based Materials III
The project seeks to create a comprehensive model linking nanoscale phenomena to larger-scale behaviors to better ...
IngenieurwissenschaftenBauwesen und Architektur
Simulation of in-situ Alloying of High Entropy Alloys During Additive Manufacturing Using Molecular Dynamics
Laser powder bed fusion (LPBF) is an additive manufacturing technology involving a gradual build-on of layers to form a ...
Engineering SciencesMaterials Science
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
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 ...
IngenieurwissenschaftenMaterialwissenschaft-
Investigation of the Phase Separation Process of Polymer-Monomer Mixtures
The low-density polyethylene polymerization process takes place at high pressure and temperatures. Knowledge of the ...
IngenieurwissenschaftenVerfahrenstechnik, Technische Chemie 
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
Multiscale Modelling of Cement-Based Materials II
The project aims to develop a bridging model that connects the nanoscale to the upscaled levels for understanding the ...
IngenieurwissenschaftenBauwesen und Architektur
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-
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 
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 ...
IngenieurwissenschaftenMaterialwissenschaft
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 ...
IngenieurwissenschaftenVerfahrenstechnik, Technische ChemieMaterialwissenschaft
Molecular Dynamics Simulation of Fe-based Magnetocaloric Materials
Magnetocaloric materials are of interest for magnetic refrigeration of microfluidic reactors, electronic chips or other ...
IngenieurwissenschaftenWerkstofftechnik
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
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 ...
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
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
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
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
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
Structure-Property Relationships in Metallic Glasses
The current limits of metallic glasses are tied to their brittle behavior at room temperature [1]. To overcome brittle ...
IngenieurwissenschaftenMaterialwissenschaft
Ductile Shape Memory-Amorphous Nanolaminates
We model the deformation behaviour of metallic amorphous/crystalline nanolaminate systems using molecular-dynamics ...
IngenieurwissenschaftenMaterialwissenschaft
Molecular Dynamics Simulations of Nanoglasses
Metallic glasses (MGs) are of great technological interest because of their high strength and hardness [1]. However ...
IngenieurwissenschaftenWerkstofftechnik
