Related papers: IrO2 Surface Complexions Identified Through Machin…
We compare the characteristics of two types of patterns obtained with two azopolymer materials: a Gaussian random pattern and a quasi-random grating pattern. The surface structurations have been obtained with a simple bottom-up technique by…
A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…
Gaussian Approximation Potentials are a class of Machine Learned Interatomic Potentials routinely used to model materials and molecular systems on the atomic scale. The software implementation provides the means for both fitting models…
Iron oxides are fundamental components of planet-forming materials. Understanding the Fe-O system's behavior and properties under high pressure can help us identify many new phases and states possible in exoplanetary interiors, especially…
We demonstrate how machine-learning based interatomic potentials can be used to model guest atoms in host structures. Specifically, we generate Gaussian approximation potential (GAP) models for the interaction of lithium atoms with…
The interface between liquid water and the Pt(111) metal surface is characterized structurally and thermodynamically via reactive molecular dynamics (MD) simulations within the ReaxFF framework. The formation of a distinct buckled adsorbate…
Biaxially textured MgO templates have been successfully fabricated on several amorphous polymer films including Kapton tapes, polyimide, Poly(methyl methacrylate) (PMMA), and photoresist films using ion-beam-assisted-deposition (IBAD). With…
Efficient characterization of surface compositions across high-dimensional materials spaces is critical for accelerating the discovery of surface-dominated functional materials. While X-ray photoelectron spectroscopy allows detailed surface…
Ultrawide bandgap semiconductor $\beta$-Ga2O3 holds extensive potential for applications in high-radiation environments. One of the primary challenges in its practical application is unveiling the mechanisms of surface irradiation damage…
The optimization of atomic structures plays a pivotal role in understanding and designing materials with desired properties. However, conventional computational methods often struggle with the formidable task of navigating the vast…
The surface structure of the SrTiO$_3$(110) polar surface is studied by scanning tunneling microscopy and X-ray photoelectron spectroscopy. Monophased reconstructions in (5$\times$1), (4$\times$1), (2$\times$8), and (6$\times$8) are…
Graphene oxide (GO) materials are widely studied, and yet their atomic-scale structures remain to be fully understood. Here we show that the chemical and configurational space of GO can be rapidly explored by advanced machine-learning…
The material eroded from the surface of plasma facing components is redeposited partly close to high heat flux areas. At these locations, the deposit is heated by the plasma and the deposition pattern evolves depending on the operation…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
The efficient generation of surface plasmons from free space optical waves is still an open problem in the field. Here we present a methodology and optimized design for a grating coupler. The photo-excitation of surface plasmons at an…
The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…
We report an experimental and theoretical analysis of the root(3)xroot(3)-R30 and 2x2 reconstructions on the MgO (111) surface combining transmission electron microscopy, x-ray photoelectron spectroscopy, and reasonably accurate density…
In this paper, we present a surface remeshing method with high approximation quality based on Principal Component Analysis. Given a triangular mesh and a user assigned polygon/vertex budget, traditional methods usually require the extra…
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the first and second substrate layer. This leads locally to a…
Machine Learning (ML) potentials such as Gaussian Approximation Potential (GAP) have demonstrated impressive capabilities in mapping structure to properties across diverse systems. Here, we introduce a GAP model for low-dimensional Ni…