Vatti, A. K.; Todorova, M.; Neugebauer, J.: Ab Initio Determined Phase Diagram of Clean and Solvated Muscovite Mica Surfaces. Langmuir 32 (4), pp. 1027 - 1033 (2016)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Ab initio Determination of Formation Energies and Charge Transfer Levels of Charged Ions in Water. APS 2016, Baltimore, MD, USA (2016)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Ions in Water using ab-initio Molecular Dynamics. DPG Frühjahrstagung 2016, Regensburg, Germany (2016)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Halide ions (Cl/Br/I) in water from ab-initio Molecular Dyna. Psi-k 2015 Conference, San Sebastián, Spain (2015)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of ions in water: An ab initio molecular dynamics study. 2nd German-Austrian Workshop on "Computational Materials Science on Complex Energy Landscapes", Kirchdorf, Austria (2015)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Modelling Mica from first-principles. 1st Dutch/German Workshop on Computational Materials Design, Balk, The Netherlands (2013)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Zn-ions in water: An ab initio molecular dynamics study. ICMR Workshop - Workshop on Charged Systems and Solid/Liquid Interfaces, University of California , Santa Barbara, USA (2015)
Vatti, A. K.; Todorova, M.; Neugebauer, J.: Formation Energy of Zn-ions in water: An ab initio molecular dynamics study. ICMR Workshop - Advances in oxide materials: Preparation, properties, performance, University of California, Santa Barbara, CA, USA (2014)
Vatti, A. K.: An ab initio study of muscovite mica and formation energy of ions in liquid water. Dissertation, Fakultät für Maschinenbau der Ruhr-Universität Bochum, Bochum, Germany (2016)
About 90% of all mechanical service failures are caused by fatigue. Avoiding fatigue failure requires addressing the wide knowledge gap regarding the micromechanical processes governing damage under cyclic loading, which may be fundamentally different from that under static loading. This is particularly true for deformation-induced martensitic…
In this project, we employ a metastability-engineering strategy to design bulk high-entropy alloys (HEAs) with multiple compositionally equivalent high-entropy phases.
Low dimensional electronic systems, featuring charge density waves and collective excitations, are highly interesting from a fundamental point of view. These systems support novel types of interfaces, such as phase boundaries between metals and charge density waves.
Oxides find broad applications as catalysts or in electronic components, however are generally brittle materials where dislocations are difficult to activate in the covalent rigid lattice. Here, the link between plasticity and fracture is critical for wide-scale application of functional oxide materials.
In this project we conduct together with Dr. Sandlöbes at RWTH Aachen and the department of Prof. Neugebauer ab initio calculations for designing new Mg – Li alloys. Ab initio calculations can accurately predict basic structural, mechanical, and functional properties using only the atomic composition as a basis.
The wide tunability of the fundamental electronic bandgap by size control is a key attribute of semiconductor nanocrystals, enabling applications spanning from biomedical imaging to optoelectronic devices. At finite temperature, exciton-phonon interactions are shown to exhibit a strong impact on this fundamental property.
Enabling a ‘hydrogen economy’ requires developing fuel cells satisfying economic constraints, reasonable operating costs and long-term stability. The fuel cell is an electrochemical device that converts chemical energy into electricity by recombining water from H2 and O2, allowing to generate environmentally-friendly power for e.g. cars or houses…
The project Hydrogen Embrittlement Protection Coating (HEPCO) addresses the critical aspects of hydrogen permeation and embrittlement by developing novel strategies for coating and characterizing hydrogen permeation barrier layers for valves and pumps used for hydrogen storage and transport applications.