A5039763582- Machine Learning in Materials Science
- Metal and Thin Film Mechanics
- Graphene research and applications
- Advanced Materials Characterization Techniques
- MXene and MAX Phase Materials
- Inorganic Chemistry and Materials
- nanoparticles nucleation surface interactions
- Inorganic Fluorides and Related Compounds
- Intermetallics and Advanced Alloy Properties
- Advancements in Battery Materials
- Diamond and Carbon-based Materials Research
- Advanced Battery Materials and Technologies
- Metallic Glasses and Amorphous Alloys
- Electronic and Structural Properties of Oxides
- Advanced Chemical Physics Studies
- Glass properties and applications
- Semiconductor materials and devices
- Semiconductor materials and interfaces
- Carbon Nanotubes in Composites
- 2D Materials and Applications
- Electron and X-Ray Spectroscopy Techniques
- Material Science and Thermodynamics
- Advanced Condensed Matter Physics
- Silicon Carbide Semiconductor Technologies
- Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Technical University of Darmstadt
2015-2024
Material (Belgium)
2015-2021
Chalmers University of Technology
2007-2011
Lithium-sulfur (Li-S) batteries with high sulfur loading are urgently required in order to take advantage of their theoretical energy density. Ether-based Li-S involve sophisticated multistep solid-liquid-solid-solid electrochemical reaction mechanisms. Recently, studies on have widely focused the initial solid (sulfur)-liquid (soluble polysulfide)-solid (Li2 S2 ) conversion reactions, which contribute first 50% capacity batteries. Nonetheless, sluggish kinetics solid-solid from solid-state...
Abstract Silicon–oxygen compounds are among the most important ones in natural sciences, occurring as building blocks minerals and being used semiconductors catalysis. Beyond well-known silicon dioxide, there phases with different stoichiometric composition nanostructured composites. One of key challenges understanding Si–O system is therefore to accurately account for its nanoscale heterogeneity beyond length scale individual atoms. Here we show that a unified computational description full...
This article reports on the investigation of LaSrMnO4 with K2NiF4 type structure for use as an intercalation based high voltage cathode material capacity fluoride ion batteries (FIBs). Charging was performed against PbF2 anodes and shows that proceeds stepwise to form LaSrMnO4F LaSrMnO4F2–x. Ex-situ X-ray diffraction experiments were recorded different cutoff voltages a deeper understanding charging process, highlighting additional potential method be used adjust fluorine contents more...
La<sub>2</sub>CoO<sub>4</sub>, a new promising intercalation-based cathode material for fluoride ion batteries with improved cycling stability.
Abstract Silica (SiO 2 ) is an abundant material with a wide range of applications. Despite much progress, the atomistic modelling different forms silica has remained challenge. Here we show that by combining density-functional theory at SCAN functional level machine-learning-based interatomic potential fitting, condensed phases can be accurately described. We present Gaussian approximation model achieves high accuracy for thermodynamic properties crystalline phases, and compare its...
Abstract Chemical substitution, which can be iso- or heterovalent, is the primary strategy to tailor material properties. There are various ways how a react substitution. Isovalent substitution changes density of states while heterovalent i.e. doping, induce electronic compensation, ionic valence cations anions, result in segregation neutralization dopant. While all these can, principle, occur simultaneously, it often desirable select certain mechanism order determine Being able predict and...
Abstract Fluoride ion batteries (FIBs) are a recent alternative all-solid-state battery technology. However, the FIB systems proposed so far suffer from poor cycling performance. In this work, we report La 2 NiO 4.13 with Ruddlesden-Popper type structure as an intercalation-based active cathode material in all solid-state excellent The critical charging conditions to maintain conductivity of cell were determined, which seems be major obstacle towards improving stability FIBs. For optimized...
We use density functional theory and the van der Waals (vdW-DF) method to determine binding separation in bilayer bulk graphane study changes electronic band structure that arise with multilayer formation. The calculated (distance between center-of-mass planes) energy are $4.5\ensuremath{-}5.0$ \AA{} ($4.5\ensuremath{-}4.8$ \AA{}) $75\ensuremath{-}102$ meV/cell ($93\ensuremath{-}127$ meV/cell) (bulk), depending on choice of vdW-DF version. obtain corresponding diagrams using calculations...
Within this study, we show that a broad range of reduced phases La2NiO3F2−Δ can be derived from Ruddlesden–Popper-type La2NiO3F2 using reductive topochemical defluorination method based on reactions between the oxyfluoride and sodium hydride. The selective extraction fluoride results in strong structural changes, nuclear magnetic structures obtained have been determined. Due to high anion content La2NiO3F2, formation Ni+-containing compounds has observed under reduction. For first time, led...
Abstract We present a comprehensive and user-friendly framework built upon the integrated development environment (IDE), enabling researchers to perform entire Machine Learning Potential (MLP) cycle consisting of (i) creating systematic DFT databases, (ii) fitting Density Functional Theory (DFT) data empirical potentials or MLPs, (iii) validating in largely automatic approach. The power performance this are demonstrated for three conceptually very different classes interatomic potentials: an...
Sr<sub>2</sub>TiO<sub>3</sub>F<sub>2−x</sub>, a potential anode material for fluoride ion batteries, is prepared in the charged state <italic>via</italic> selective low-temperature defluorination.
A direct measurement of the decay width excited ${0}_{1}^{+}$ state $^{6}\mathrm{Li}$ using relative self-absorption technique is reported. Our value ${\mathrm{\ensuremath{\Gamma}}}_{\ensuremath{\gamma},{0}_{1}^{+}\ensuremath{\rightarrow}{1}_{1}^{+}}=8.17(14{)}_{\mathrm{stat}.}(11{)}_{\mathrm{syst}.}\text{ }\text{ }\mathrm{eV}$ provides sufficiently low experimental uncertainties to test modern theories nuclear forces. The corresponding transition rate compared results ab initio calculations...
In this article we report on a detailed analysis of the magnetic structures phases low temperature (lt-) phase Mn3(VO4)2 (=Mn3V2O8) with Kagomé staircase structure determined by means powder neutron diffraction. Two transitions were found at ∼25 K (HT1 phase, Cmc'a') and ∼17 (LT1 Pmc'a'), in excellent agreement previous reports. The LT1 is characterized commensurate ordering moments two sites Mn1a/b (2a + 2d) Mn2 (8i) ions nuclear (where for latter site different overall orientations within...
We present a comprehensive and user-friendly framework built upon the pyiron integrated development environment (IDE), enabling researchers to perform entire Machine Learning Potential (MLP) cycle consisting of (i) creating systematic DFT databases, (ii) fitting Density Functional Theory (DFT) data empirical potentials or MLPs, (iii) validating in largely automatic approach. The power performance this are demonstrated for three conceptually very different classes interatomic potentials: an...
Abstract Silicon oxycarbides show outstanding versatility due to their highly tunable composition and microstructure. Consequently, a key challenge is thorough knowledge of structure–property relations in the system. In this work, we fit an atomic cluster expansion potential set actively learned density‐functional theory training data spanning wide configurational space. We demonstrate ability produce realistic amorphous structures rationalize formation different morphologies turbostratic...
Two-dimensional carbides/nitrides, typically called MXenes, are an emerging member of the ever-growing family two-dimensional materials. The prediction a ferromagnetic groundstate in chromium-containing MXenes has triggered growing interest their chemical exfoliation from Cr-based MAX phases. However, poses serious difficulties using standard etching agents such as hydrofluoric acid (HF). Here, we investigate exfoliability Cr2GaC particles by with aqueous HF both experimentally and...
The interaction of water with oriented NiO films is studied by using a combination photoelectron spectroscopy in situ sample preparation and electrochemical measurements the stability window water. In contrast to NiO(100), room temperature exposure induces downward band bending on (110)- (111)-oriented films, indicating more positive surface charge. charge assigned dissociative adsorption accompanied removal oxygen, which corresponds preferential protons. Photoelectron suggests that...
This work focuses on a very narrow region in the quaternary system Na2O-P2O5-SiO2-ZrO2 to explore occasionally proposed deficiency zirconium and oxygen content of Na+ super-ionic conductor (NaSICON) materials. In addition, this is known for formation glass-ceramics, but systematic study such materials has not been carried out yet. For purpose, 2 series compositions were defined synthesized: Na3.4Zr2-3x/4Si2.4-x/4P0.6+x/4O12-11x/8 Na3.4Zr2-3x/4Si2.4+x/4P0.6+1.5x/4O12-x/16. They only differ...