27 citations · 58 across the 13 of their papers we have counts for
7 papers · 1 filter
Towards decoding the structure of water-magnetite interface
Salvatore Romano, Harsharan Kaur, Moritz Zelenka +9
The molecular structure of water at iron-oxide interfaces is determined by the protonation state, orientation and population of interfacial OH species. These microscopic features c…
Electron-beam-induced adatom-vacancy-complexes in mono- and bilayer phosphorene
Carsten Speckmann, Andrea Angeletti, Lukáš Kývala +7
Phosphorene, a puckered two-dimensional allotrope of phosphorus, has sparked considerable interest in recent years due to its potential especially for optoelectronic applications w…
Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
Salvatore Romano, Pablo Montero de Hijes, Matthias Meier +3
The magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical…
Thermodynamics of alkali feldspar solid solutions with varying Al-Si order: atomistic simulations using a neural network potential
Alexander Gorfer, David Heuser, Rainer Abart +1
The thermodynamic mixing properties of alkali feldspar solid solutions between the Na and K end members were computed through atomistic simulations using a neural network potential…
Mechanism and kinetics of sodium diffusion in Na-feldspar from neural network based atomistic simulations
Alexander Gorfer, Rainer Abart, Christoph Dellago
Alkali diffusion is a first-order control for microstructure and compositional evolution of feldspar during cooling from high temperatures of primary magmatic or metamorphic crysta…
Unsupervised identification of crystal defects from atomistic potential descriptors
Lukáš Kývala, Pablo Montero De Hijes, Christoph Dellago
Identifying crystal defects is vital for unraveling the origins of many physical phenomena. Traditionally used order parameters are system-dependent and can be computationally expe…
Structure and thermodynamics of defects in Na-feldspar from a neural network potential
Alexander Gorfer, Rainer Abart, Christoph Dellago
The diffusive phase transformations occurring in feldspar, a common mineral in the crust of the Earth, are essential for reconstructing the thermal histories of magmatic and metamo…