Enhanced Impact Mitigation via 3D-Multilayered Material ArchitecturesMaterials designed by nature commonly exhibit functional grading and laminated structures, particularly when intended for enhanced impact protection. Synthetic materials have also found success in…Thomas Butruille, Joshua C. Crone, Carlos M. Portela·May 12, 2026SaveLearn
Discovery of High-Voltage Magnesium-Ion Cathodes using Machine Learning and First-Principles CalculationsDeveloping high-performance cathode materials for magnesium-ion batteries (MIBs) remains challenging because Mg2+ ions move slowly, and conventional materials exhibit low voltage outputs. In…Jhon Rogelnor A. Florida, Edward Aris D. Fajardo·May 12, 2026SaveLearn
Vacancy-Enhanced N-N Bonding and Deep Level Complex Defect Formation in β-Ga2O3The formation and electronic properties of nitrogen-related defect complexes in β-Ga2O3 are investigated using first-principles calculations. Starting from the energetically favorable…Asiyeh Shokri, Yevgen Melikhov, Yevgen Syryanyy et al.·May 12, 2026SaveLearn
Tailoring the material properties, nanostructure and grain alignment of Alnico magnets through micromagnetic simulationsAlnico magnets have gained renewed interest in the search for rare-earth free permanent magnets due to their high thermal stability and magnetisation. However, the limited coercivity of these…Anda Elena Stanciu, Johann Fischbacher, Markus Gusenbauer et al.·May 12, 2026SaveLearn
Universality of magnetic susceptibility in the conical state of kagome ferromagnet Fe3Sn2We report universal behavior of the differential magnetic susceptibility (DMS) in the conical phase that mediates the spin-reorientation (SR) transition of the kagome ferromagnet Fe3Sn2. Within…Lilian Prodan, Donald M. Evans, Lukas Puntigam et al.·May 12, 2026SaveLearn
Synergistic improvement of specific strength and plasticity achieved in Ti-based metallic glass designed based on quasicrystal structureAchieving a balance between low density, high strength, and good ductility remains a major challenge in the development of structural materials. Ti-based bulk metallic glasses (BMGs) have attracted…Zhengqing Cai, Zijing Li, Shidong Feng et al.·May 12, 2026SaveLearn
Theory and Discovery of ElectridesElectrides are materials with electrons localized at interstitial regions of the crystal lattice and have been identified as promising candidates for a variety of applications, including catalysis,…Chengcheng Xiao, Nicholas Bristowe, Arash A. Mostofi·May 12, 2026SaveLearn
Fast and Accurate Prediction of Lattice Thermal Conductivity via Machine Learning SurrogatesThe appearance of generative models has opened vast chemical spaces in the design of functional materials. Although machine learning interatomic potentials (MLIPs) have substantially accelerated…Zeyu Wang, Shuya Yamazaki, Martin Hoffmann Petersen et al.·May 12, 2026SaveLearn
G0W0 implementation based on the pseudopotential and numerical-atomic-orbital basis-set framework: Algorithms and benchmarksThe GW method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the…Huanjing Gong, Min-Ye Zhang, Peize Lin et al.·May 12, 2026SaveLearn
Electronic Signature of Melting Onset in Polycrystalline Copper at Extreme ConditionsUltrafast melting is fundamentally a structural transition of the ionic lattice, but this rearrangement also reshapes the electronic properties by changing the energy landscape and scattering…Edna R. Toro, Tobias Held, Armin Bergermann et al.·May 12, 2026SaveLearn
Ultrafast SinteringThis Perspective critically assesses recent advances in ultrafast sintering and highlights open scientific questions and emerging technological opportunities. Mechanistic studies of flash sintering…Jian Luo·May 12, 2026SaveLearn
Interface-Driven Growth Mode Control of 2D GaSe on 3D GaAs Substrates with Distinct Crystallographic OrientationsPrevious studies of the growth of two-dimensional (2D) gallium selenide (GaSe) by molecular beam epitaxy (MBE) on a gallium arsenide (GaAs) three-dimensional (3D) substrate have reported significant…Aida Sheibani, Mohammad Zamani, Charles Paillard et al.·May 12, 2026SaveLearn
Anisotropic electron-phonon coupling and chiral phonons in van der Waals room temperature ferromagnet Fe5GeTe2The layered van der Waals Fe5GeTe2 (F5GT) compound exhibits room-temperature ferromagnetism, making it a promising candidate for technological applications. In our study, combined temperature,…Smrutiranjan Mekap, Andrzej Ptok, Jyoti Saini et al.·May 12, 2026SaveLearn
Chirality-Induced Spin Selectivity: Nonlinear Spin Response from Electron-Phonon ScatteringChirality-induced spin selectivity (CISS) generates spin-polarized currents in nonmagnetic materials from structural chirality alone, yet its microscopic origin remains debated. Using a…Mayank Gupta, Andrew Grieder, Mayada Fadel et al.·May 12, 2026SaveLearn
Synergistic doping of the grain interior and grain boundary alters deformation mechanisms and enables extreme strength in nanocrystalline Ni-Cr-Y alloysSolid solution addition and grain boundary segregation have been independently shown to enhance the strength of nanocrystalline alloys. In the present study, the interplay between these two effects…Yi Liu, Jason R. Trelewicz, Timothy J. Rupert·May 11, 2026SaveLearn
Thermodynamics and dynamics of non-compact prismatic dislocation loops simulated using a machine-learning modelWe explore how the thermodynamic properties and dynamics of a self-interstitial prismatic dislocation loop are affected by microscopic-scale variations in its geometric configuration, an aspect that…Sho Hayakawa, Sergei L. Dudarev, Max Boleininger·May 11, 2026SaveLearn
Symmetry Guided Band-Gap Opening via Periodic Topological Defects in GrapheneGraphene lacks an intrinsic band-gap, which limits its use in electronic applications. Here we demonstrate that periodic arrays of topological defects can open and control a band-gap in a predictable…D. N. Garzon, Leonel Cabrera-Loor, Jacopo Gliozzi et al.·May 11, 2026SaveLearn
Application of the exact-factorization density-functional perturbation approach to pentacene crystal and monolayer MoS2Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to…Rachel Steinitz-Eliyahu, Galit Cohen, Guy Vosco et al.·May 11, 2026SaveLearn
Adamantane plasma polymers: fluorine-free vacuum-processable triboelectric thin films for all-triboelectric nanogenerator configurationsTriboelectric nanogenerators (TENGs) are major drivers in on-site power generation for smart devices, enable self-powered sensors, and introduce novel catalytic processes. Here, we present the…Gloria P. Moreno-Martinez, Fernando Nunez-Galvez, Hari Krishna Mishra et al.·May 11, 2026SaveLearn
Optical selection rules in hexagonal Ge polytypes and their lifting by symmetry perturbationHexagonal germanium polytypes have emerged as promising direct-gap semiconductors for silicon-integrated optoelectronics, yet their optical properties remain largely unexplored beyond the…Martin Keller, Haichen Wang, Friedhelm Bechstedt et al.·May 11, 2026SaveLearn
Micro-environment of the Eu interstitial in β-SiAlON:Eu2+ green phosphorThe precise atomic-scale structure around Eu2+ activators in the β-Si6-zAlzOzN8-z:Eu2+ commercial green phosphor remains elusive. We use the first-principles ΔSCF…Julien Bouquiaux, Samuel Poncé, Yongchao Jia et al.·May 11, 2026SaveLearn
Oxygen vacancies beyond the dilute limit in doped CaMnO3 perovskites and implications for screening materials in thermochemical applicationsThermochemical energy storage (TCES) in oxide perovskites relies on reversible oxygen vacancy formation, and computational high-throughput screening of candidate materials has predominantly used the…Harender S. Dhattarwal, Colin M. Hylton-Farrington, Ian G. McKendry et al.·May 11, 2026SaveLearn
Data-driven body-centered cubic phase prediction in cobalt free high-entropy alloysHigh-entropy alloys (HEAs) are known for superb combination of performance attributes, making them ideal for advanced applications, e.g., nuclear engineering. The concept of cobalt-free HEAs aims to…Xuliang Luo, Yulin Li, Tero Mäkinen et al.·May 11, 2026SaveLearn
Rare-Earth-Tuned Evolution from d- to f-Orbital Dominance and Giant Anomalous Hall Effect in Topological RGaGe (R = Ce, Pr, Nd) SemimetalsThe family of noncentrosymmetric rare-earth germanides RGaGe (R = Ce, Pr, Nd) provides a rich materials platform to explore the intertwined physics of strong magnetism, electronic correlations, and…Zhian Xu, Jian Yuan, Ze Yan et al.·May 11, 2026SaveLearn
Effective dynamic constants for nonequilibrium third-principles simulationsComputational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least μm and μs, respectively -- rely on a…Mauro Pulzone, Iñigo Robredo-Magro, Jorge Íñiguez-González·May 11, 2026SaveLearn