Study of ordering in (MoCrTi)100-xAlx refractory high-entropy alloys using machine learning interatomic potentialRefractory high-entropy alloys are promising candidates for high-temperature applications, yet the effects of composition on their chemical-ordering pathways and mechanical properties remain…Jiyao Zhang, Klemens Lechner, Markus Maßwohl et al.·Jul 20, 2026SaveLearn
Correcting DFT formation energies towards experimental accuracy using foundational MLIPs and latent-feature delta-learningCrystal structure databases curated by high-throughput density functional theory calculations typically serve as the starting point for computational materials discovery efforts. Thermodynamic…Timo Reents, Marnik Bercx, Giovanni Pizzi·Jul 20, 2026SaveLearn
First-principles electronic transport properties of Ti and Ti-6Al-4V for modeling ultrashort-pulse laser ablationPredictive modeling of ultrashort-pulse laser ablation requires temperature-dependent material parameters derived from the electronic structure, namely the electronic thermal conductivity,…Korbinian Hobmaier, Guillaume E. Allemand, Alberto Marmodoro et al.·Jul 20, 2026SaveLearn
DFT+U+V is equivalent to DFT+U with density-dependent hybridized projectorsHubbard-corrected density-functional theory (DFT+U) is a popular tool for first-principles modeling of materials with localized d or f electrons, but its on-site corrections tend to…Edward Linscott, Alberto Carta, Nicola Marzari·Jul 20, 2026SaveLearn
Foundry CMOS platform for multimodal quantum materials characterizationQuantum materials experiments increasingly rely on microwave, electrical, thermal, optical, and structural probes, but these capabilities are typically assembled from custom hardware that limits…Sharad Kumar Yadav, Luca Nessi, Ondrej Dyck et al.·Jul 20, 2026SaveLearn
Spin-phonon interaction in a symmetry-enforced spin-polarized stateSymmetry-governed magnetic materials have emerged as a promising platform for spintronic functionalities without net magnetization or stray magnetic fields, motivating the exploration of how lattice…Suman Kalyan Pradhan, Dayal Das, Shubham Patel et al.·Jul 20, 2026SaveLearn
Informatics Modeling of High Tg Polymers: Assessing the Role of Processing versus ChemistryDespite the advances in structure-based modeling of polymer properties, accurately predicting glass transition temperature (Tg) is still challenging for polymers whose behavior is strongly influenced…Qinrui Liu, Scott R. Broderick·Jul 20, 2026SaveLearn
The Recurrent Structural Frameworks of Stable Inorganic MaterialsThe number of possible crystal structures vastly exceeds the number realized among thermodynamically stable inorganic materials, suggesting that experimentally accessible structure space is organized…Roee Asher, Nadav Moav, Lee A. Burton·Jul 20, 2026SaveLearn
Chemical filters for ultra-high-throughput materials screening and generationGenerative artificial intelligence is rapidly transforming materials design by enabling de novo exploration of immense chemical spaces. Yet a large proportion of AI-generated compositions remain…Kinga O. Mastej, Panyalak Detrattanawichai, Hyunsoo Park et al.·Jul 20, 2026SaveLearn
Localized crystallization of Ce:YIG thin films on Si using CO2 laser annealing for integrated nonreciprocal photonic device applicationsLaser annealing (LA) technique has emerged as an effective method for localized crystallization of magneto-optical (MO) garnet thin films on semiconductor substrates. However, no studies have…Xinran Ji, Junxian Wang, Tianchi Zhang et al.·Jul 20, 2026SaveLearn
Physically motivated iso-orbital indicator for meta-GGA exchange functionalsThe iso-orbital indicator α= (τ- τvW)/τUEG is a key ingredient of meta-generalized gradient approximation (meta-GGA) functionals, but diverges in low-density tails , causing…Jeet Sharma, Abhishek Bhattacharjee, Bikash Patra et al.·Jul 20, 2026SaveLearn
Efficient Quantum-Mechanical Modeling of Nonradiative Charge Transfer ProcessesNonradiative charge transfer processes play a central role in a wide range of physical phenomena, including reliability phenomena in semiconductor devices such as bias temperature instability,…Alexander Karl, Dominic Waldhoer, Theresia Knobloch et al.·Jul 20, 2026SaveLearn
d-band filling dictates magnetic stability in Mn- and Co-substituted FeRh alloysThe composition-dependent magnetic properties of B2-ordered ~alloys with substitutional disorder on the Fe sublattice are investigated using first-principles calculations within the coherent…Greeshma R, Rudra Banerjee·Jul 20, 2026SaveLearn
CuCrZr heat-sink irradiation performance reveals new challenges for thermonuclear fusion reactorsCommercial fusion energy requires materials that survive intense neutron bombardment whilst extracting extreme heat loads for conversion to electricity. The CuCrZr alloy, the leading heat-sink…Thomas Barzic, Anna-Carina Seitlinger, Christoph Frühwirth et al.·Jul 20, 2026SaveLearn
Going Beyond the d-band Center to Design Intermetallic Catalysts for Nitrogen Reduction: A High-Throughput DFT and Machine Learning StudyThis study combines high-throughput DFT calculations with machine learning techniques to uncover the key descriptors governing the nitrogen reduction reaction (NRR) in intermetallic compounds (IMCs).…Parastoo Agharezaei, Kulbir Kaur Ghuman·Jul 20, 2026SaveLearn
AI2Pot: A scalable and unified framework for machine-learning interatomic potential development and large-scale molecular dynamic simulationsMachine-learning interatomic potentials (MLIPs) bridge the accuracy of first-principles calculations and the efficiency required for large-scale molecular dynamics (MD) simulations. However, existing…Hanyu Liu, Linggang Zhu, Xuanguang Zhang et al.·Jul 20, 2026SaveLearn
Fine-Tuning a Universal Machine-Learned Interatomic Potential for Oxygen Plasma Interactions with WS2Molecular dynamics simulation of plasma-surface interactions requires an interatomic potential that is simultaneously accurate, computationally efficient, and able to describe many elements and…Jaehong Kwon, Andrew S. Rosen, David B. Graves·Jul 20, 2026SaveLearn
Precipitate phase selection and grain boundary morphology in Cu-Ni-Si-Mn alloys: A machine-learning interatomic potential studyAlloys inevitably contain interphase boundaries, whose energetics govern nucleation processes and precipitate morphology. In Cu-Ni-Si alloys, Mn addition markedly changes grain boundary (GB)…Aadil Fayaz Wani, Il-Seok Jeong, Haekwan Jeon et al.·Jul 20, 2026SaveLearn
Optomagnetic non-thermal modification of the ferromagnetic resonanceWe investigate the photoinduced shift of the ferromagnetic resonance (FMR) frequency in magnets caused by the inverse Cotton-Mouton effect (ICME) under linearly polarized light. Using a Lagrangian…Nika Gribova, Anatoly Zvezdin, Shixun Cao et al.·Jul 20, 2026SaveLearn
RIXS Identification of Optical Phonon-Spin Coupling Effects in CrSBrResonant inelastic x-ray scattering provides experimental signatures of spin-phonon coupling in CrSBr through temperature-dependent Cr L-edge spectra. Low-energy excitations are observed…Jayajeewana N. Ranhili, Chamini S. Pathiraja, Brody Brogdon et al.·Jul 20, 2026SaveLearn
Evidence for Magnon-Assisted Exciton Radiation in a Layered Antiferromagnetic SemiconductorLayered van der Waals (vdW) magnetic semiconductors open a new avenue for exploring intertwined excitonic and magnetic phenomena. Here, we investigate this interplay in the vdW antiferromagnet MnPS3,…Yingchen Peng, Yanan Ge, Wentao Chen et al.·Jul 20, 2026SaveLearn
Unveiling competitions between carrier recombination pathways in semiconductors via mechanical dampingThe total rate of carrier recombination in semiconductors has conventionally been expressed using an additive model, rtotal = Σri , which rules out the interactions between carrier recombination…Mingyu Xie, Ruitian Chen, Jiaze Wu et al.·Jul 20, 2026SaveLearn
A figure-of-merit-based framework to evaluate photovoltaic materialsI propose a general quantitative framework to evaluate the quality, track the historical development, and guide future optimization of photovoltaic (PV) absorbers at any development level, both…Andrea Crovetto·Jul 20, 2026SaveLearn
Mechanical loss in amorphous solids: spatial correlations, interacting transitions, and annealed thermodynamic pathwaysThe disordered and defect-rich structure of amorphous solids forms heterogeneous, high-dimensional energy landscapes. Such an energy landscape can be described by a discrete-state network of…Steven Blaber, Jörg Rottler·Jul 19, 2026SaveLearn
Symmetry-Engineered Nonlinear Hall Response and Optical Response in Strained Monolayer Janus AsTeBrThe nonlinear Hall effect (NLHE) enables the generation of a transverse charge current in nonmagnetic materials with broken inversion symmetry while preserving time-reversal symmetry through the…Dimple Rani, Ritesh Ranjan Badhai, Gayatri Panda et al.·Jul 19, 2026SaveLearn