arXiv subjects

August E. G. Mikkelsen

Publications and source records attributed to August E. G. Mikkelsen.

4 recordsLinked to original sources

arXiv2026

SoLiD26: A First Principles Solid-Liquid Interface Dataset for Machine-learned Interatomic Potentials

Machine-learned interatomic potentials (MLIPs) for solid-liquid interfaces in advanced materials applications, e.g., electrochemistry, catalysis and corrosion, require training data that samples both liquid environments, the solid and the interface itself. We present SoLiD26, a curated solid-liquid interface dataset, containing 15.4 million first-principles atomic structures with up to 576 atoms and 15 chemical elements for training and evaluating MLIPs. The structures were compiled from density functional theory (DFT) calculations performed in studies of solid-liquid interfaces, with most configurations originating from ab initio molecular dynamics (AIMD) simulations. Each record contains atomic species, positions, simulation cell, periodic boundary conditions, potential energy and atomic forces. SoLiD26 includes aqueous coinage metal interfaces, electrode-electrolyte systems, and selected bulk reference structures, calculated with VASP using the PBE functional and D3 dispersion corrections. We describe the data ingestion and preparation pipeline used to construct the dataset. The application of SoLiD26 for training and evaluating MLIPs is demonstrated with a suite of MACE models on a simple training, validation and test split. The dataset enables development and benchmarking of MLIPs for structurally and chemically heterogeneous solid-liquid interfaces.

cond-mat.mtrl-sci↗

arXiv2021

Room temperature structure and energetics of water-hydroxyl layers on Pt(111)

The interactions between water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a room temperature molecular dynamics study of their structure and energetics using an ensemble of neural network potentials, which allow us to obtain unprecedented statistical sampling. We first study the energetics of hydroxyl formation, where we find a near-linear adsorption energy profile, which exhibits a soft and gradual increase in the differential adsorption energy at high hydroxyl coverages. This is strikingly different from the predictions of the conventional bilayer model, which displays a kink at 1/3ML OH coverage indicating a sizeable jump in differential adsorption energy, but within the statistical uncertainty of previously reported ab initio molecular dynamics studies. We then analyze the structure of the interface, where we provide evidence for the water-OH/Pt(111) interface being hydrophobic at high hydroxyl coverages. We furthermore explain the observed adsorption energetics by analyzing the hydrogen bonding in the water-hydroxyl adlayers, where we argue that the increase in differential adsorption energy at high OH coverage can be explained by a reduction in the number of hydrogen bonds from the adsorbed water molecules to the hydroxyls.

cond-mat.mtrl-sci↗

arXiv2020

Structural and chemical mechanisms governing stability of inorganic Janus nanotubes

One-dimensional inorganic nanotubes hold promise for technological applications due to their distinct physical/chemical properties, but so far advancements have been hampered by difficulties in producing single-wall nanotubes with a well-defined radius. In this work we investigate, based on Density Functional Theory (DFT), the formation mechanism of 135 different inorganic nanotubes formed by the intrinsic self-rolling driving force found in asymmetric 2D Janus sheets. We show that for isovalent Janus sheets, the lattice mismatch between inner and outer atomic layers is the driving force behind the nanotube formation, while in the non-isovalent case it is governed by the difference in chemical bond strength of the inner and outer layer leading to steric effects. From our pool of candidate structures we have identified more than 100 tubes with a preferred radius below 35 Å, which we hypothesize can display unique properties compared to their parent 2D monolayers. Simple descriptors have been identified to accelerate the discovery of small-radius tubes and a Bayesian regression approach has been implemented to assess the uncertainty in our predictions on the radius.

cond-mat.mtrl-sci↗

arXiv2018

Hybridization at superconductor-semiconductor interfaces

Hybrid superconductor-semiconductor devices are currently one of the most promising platforms for realizing Majorana zero modes. Their topological properties are controlled by the band alignment of the two materials, as well as the electrostatic environment, which are currently not well understood. Here, we pursue to fill in this gap and address the role of band bending and superconductor-semiconductor hybridization in such devices by analyzing a gated single Al-InAs interface using a self-consistent Schrodinger-Poisson approach. Our numerical analysis shows that the band bending leads to an interface quantum well, which localizes the charge in the system near the superconductor-semiconductor interface. We investigate the hybrid band structure and analyze its response to varying the gate voltage and thickness of the Al layer. This is done by studying the hybridization degrees of the individual subbands, which determine the induced pairing and effective $g$-factors. The numerical results are backed by approximate analytical expressions which further clarify key aspects of the band structure. We find that one can obtain states with strong superconductor-semiconductor hybridization at the Fermi energy, but this requires a fine balance of parameters, with the most important constraint being on the width of the Al layer. In fact, in the regime of interest, we find an almost periodic dependence of the hybridization degree on the Al width, with a period roughly equal to the thickness of an Al monolayer. This implies that disorder and shape irregularities, present in realistic devices, may play an important role for averaging out this sensitivity and, thus, may be necessary for stabilizing the topological phase.

cond-mat.mes-hall↗