Unraveling the symmetry of Al5C3NThe high-temperature ceramic compound Al5C3N with promising application usage belongs to the scarcely studied Al-C-N system. It was originally reported as an ordered compound in the…Vitalii Shtender, Chin Shen Ong, Pedro Berastegui et al.·Apr 29, 2026SaveLearn
Anomalous, pre-yield grain-boundary sliding in copper revealed with in-situ high-resolution strain mappingGrain boundary sliding is typically associated with high temperature deformation in engineering alloys. Here, we examine grain boundary sliding at room temperature in oxygen-free high-conductivity…Benjamin Poole, David Lunt, Luke Hewitt et al.·Apr 29, 2026SaveLearn
Geometry-Based Neural-Network Prediction of Electron Localization Function Topology in Dense HydrogenWe develop a machine-learning framework to predict the electron localization function (ELF) of pure, dense hydrogen directly from atomic geometry, bypassing explicit electronic-structure…Xiaoyu Wang, Miriam Marqués, Sergio Gómez et al.·Apr 29, 2026SaveLearn
A Theoretical Investigation of the Thermal and Photochemical Mechanisms of Ethylbenzene Dehydrogenation on Rutile TiO2(110)This master's thesis investigates the thermal and photochemical dehydrogenation of ethylbenzene (EB) to styrene on the rutile TiO2(110) surface. A dual-methodological quantum chemical…Nico Yannik Merkt·Apr 29, 2026SaveLearn
Molecular Dynamics simulations of Al-Ti metallic alloy melts using a transferable machine-learning potentialWe investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a…Yuna Kato, Jürgen Brillo, Dirk Holland-Moritz et al.·Apr 29, 2026SaveLearn
Accelerated Prediction of Surface Stability and Particle Morphology in Ionic Crystals via Electrostatic ScreeningThis work presents a fast and scalable approach for predicting surface stability and equilibrium crystal morphology in ionic materials using electrostatic analysis. The method constructs…Sourav Baiju, Payam Kaghazchi·Apr 29, 2026SaveLearn
Influence of strain on the anomalous Hall and Nernst effects in Fe thin filmsThe anomalous Hall effect (AHE) and anomalous Nernst effect (ANE) are the transverse transport phenomena in magnetic materials, which reflect the Berry curvature arising from the electronic structure…Ao Nakagawa, Ryo Toyama, Keisuke Masuda et al.·Apr 29, 2026SaveLearn
Coexistence of d-Wave Altermagnetism and Topological States in Janus FeSeX (X = S, Te) MonolayersThe interplay between unconventional magnetism and band topology in two-dimensional materials has emerged as an important theme in condensed matter physics. Here, we present first-principles…Alvaro Gonzalez-Garcia, William Lopez-Perez, Paola Pacheco et al.·Apr 29, 2026SaveLearn
All-organic self-separating three-dimensionally nanoarchitected electrochemical energy storage devicesThis work realizes a three-dimensionally (3D) nanoarchitected, all organic, "self-separating" lithium-ion electrochemical energy storage (EES) device that is cycled as a solid-state full…William R. T. Tait, Sriram Murali, Chao-Hua Hsu et al.·Apr 29, 2026SaveLearn
Embedded Ferroelectric Nanoclusters can drive Polarization Reversal in a Non-Ferroelectric Polar Film via the Proximity EffectHeterogeneous nucleation from defects dominates the electric field required for polarization switching of ferroelectrics. Here, we consider the switching of a nominally non-switchable polar thin film…Anna N. Morozovska, Eugene A. Eliseev, Sergei V. Kalinin et al.·Apr 29, 2026SaveLearn
Fermi-liquid behavior and characteristic temperature-dependent susceptibility in clean RuO2 crystalThe magnetic nature of the altermagnet candidate RuO2 remains under debate. It has been recently shown from quantum oscillations and angle-resolved photoemission spectroscopy (ARPES) that the…Shubhankar Paul, Atsutoshi Ikeda, Hisakazu Matsuki et al.·Apr 29, 2026SaveLearn
Hidden Crossover and Relaxor-Like Response from Emerging Polar Skyrmion Correlations in Ferroelectric SuperlatticesPolar skyrmions in ferroelectric superlattices are nanoscale topological polarization textures typically regarded as weakly coupled objects confined to individual layers, with a role secondary to…Zhiyang Wang, Fei Yang, Long-Qing Chen·Apr 28, 2026SaveLearn
Rethinking the Role of Homogeneous Surface Models in High-Entropy Alloy Catalyst ScreeningHigh-entropy alloy (HEA) catalysts are commonly modeled as homogeneously mixed surfaces, although thermodynamic driving forces can produce surface segregation and chemical ordering. Here, we test the…Jin-Soo Kim, Taegyeong Kim, Youngtak Kim et al.·Apr 28, 2026SaveLearn
Reversible Modulation of Thermal Conductivity in GaN through Strain-Field Screening around DislocationsCrystalline defects are generally regarded as static phonon scatterers that irreversibly suppress thermal transport. Here we show that elastic strain can reversibly modify dislocation-associated…Shantal Adajian, Fanghao Zhang, Andrew Christison et al.·Apr 28, 2026SaveLearn
Determination of the Fermi Energy of Diamond using Photoluminescence Spectral AnalysisElectronic band structures and the Fermi energy provide essential information for understanding the electronic properties of solids. In semiconductors, the Fermi energy is determined by the donor and…Yifan Song, Sina Ilkhani, Leah Webb et al.·Apr 28, 2026SaveLearn
Influence of Heterogeneity on the Response of Architected MetamaterialsArchitected metamaterials like foams and lattices exhibit complex responses governed by microstructural instabilities, localization, and phase-transition-like phenomena. Their behavior is further…Sarvesh Joshi, Jingye Tan, Craig M. Hamel et al.·Apr 28, 2026SaveLearn
The effect of Van der Waals interaction on the microstructure of EPD deposits: a simulation studyElectrophoretic deposition is a method of choice for generating coatings thanks to its ease of implementation and its ability to produce coatings of relatively large thicknesses in a single step…Rémi Martin, Sandrine Duluard, Céline Merlet·Apr 28, 2026SaveLearn
Negative magnetoresistance in strained α-Sn and α-SnGe films in an in-plane magnetic fieldTo test the hypothesis that the chiral anomaly is responsible for negative magnetoresitance (MR) in , we have studied magnetotransport in strained, epitaxial films of pure and the alloy…Sunny Phan, Andrei Kogan, Jesse Thompson et al.·Apr 28, 2026SaveLearn
Achieving Large Uniaxial and Homogeneous Strain in Two-Dimensional MaterialsStrain engineering is a powerful tool for tuning the electronic, magnetic, and topological properties of two-dimensional (2D) materials and thin films - particularly at high values of strain (>3%)…Yangchen He, Jessica Kienbaum, Wuzhang Fang et al.·Apr 28, 2026SaveLearn
First-Principles Study of Structural, Electronic, Thermal, and Optical Properties of Quasi-2D C2 N2 O Using GGA and HSE06DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability,…Hemn. G. H, Nzar. R. Abdullah, Vidar Gudmundsson·Apr 28, 2026SaveLearn
Implementation of the hybrid exchange-correlation functionals in the SIESTA codeWe present an efficient and accurate implementation of hybrid exchange-correlation (XC) functionals in the SIESTA code, enabling large-scale simulations based on Hartree-Fock-type exact exchange…Yann Pouillon, Bill Clintone Oyomo, James Sifuna et al.·Apr 28, 2026SaveLearn
Domain-induced control of latent heat in freestanding BaTiO3 membranesThin ferroelectric BaTiO3 films often exhibit continuous transitions instead of the first-order behavior of bulk crystals, a discrepancy usually attributed to epitaxial strain or dimensionality.…Tapas Bar, David Pesquera, Arnau Villalobos-Martin et al.·Apr 28, 2026SaveLearn
Structure Prediction and Bonding Analysis of B18Ag2 Clusters Featuring Double-Ring MotifsThe structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global…Peter Ludwig Rodríguez-Kessler·Apr 28, 2026SaveLearn
Global DIC-based sample-detector geometry refinement for accurate EBSD indexingElectron backscatter diffraction is a powerful tool for mapping crystallographic microstructures. However, the primary crux to improving orientation accuracy and applying the technique to challenging…Claire Griesbach, Dennis M. Kochmann·Apr 28, 2026SaveLearn
Predicting challenging phase transitions with Bayesian active learningMaterials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between…Lorenzo Bastonero, Gabriel Joalland, Chiara Cignarella et al.·Apr 28, 2026SaveLearn