ML screens 4,575 electrolytes
Fine-tuned neural potential plus structural descriptors cut per-candidate evaluation from days to minutes.
cond-mat.mtrl-sci
Materials Science
Techniques, synthesis, characterization, structure. Structural phase transitions, mechanical properties, phonons. Defects, adsorbates, interfaces
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Two-color laser pulse lifts shallow diamond NV fidelity to 95%
Microwatts of green plus milliwatts of near-infrared cut charge-prep error from ~30% to ~5% in shallow diamond sensors.
SEI interface orientation decides electron leakage
Perpendicular LiF/Li2O seams block electrons; parallel seams accelerate electron flow.
Formula aligns phase-field crack nucleation with strength surfaces
It works for Mohr-Coulomb, Drucker-Prager, and any linear strength surface without re-derivation.
Gate voltage flips a van der Waals ferromagnet's magnetization
A naturally oxidized Fe3GeTe2 layer gives a gate-tunable 1.4 kOe exchange bias and voltage-controlled magnetic writing.
Antiferromagnet MnTe shows optical magnetic circular dichroism
The signal comes from collinear magnetic order, not from a field-induced magnetization.
· “Anomalous Spectroscopical Effects in an Antiferromagnetic Semiconductor”
Log-transform the current to stabilize physics-informed predictions
When circuits get complex or data is sparse, training on ln(I) instead of I keeps PINNs accurate.
AI screening uncovers 23 PT-symmetric magnet candidates
Twenty new candidates for magnetopiezoelectric and spin-orbit-free spin Hall effects.
Thiol handles make silicon carbide nanoparticles bio-ready
The surface reaction keeps the nanoparticles fluorescent and adds an anchor for PEG and biomolecule conjugation.
· “Thiolation and PEGylation of silicon carbide nanoparticle”
Antisymmetric exchange explains ODMR mystery in organic crystals
A 100 MHz DMI term quantitatively reproduces the measured drop, vanish, and partial recovery of ODMR with magnetic field.
· “Spin dependent fluorescence mediated by anti-symmetric exchange in triplet exciton pairs”
One formula predicts grain-boundary segregation energies
Coordination, atomic radii, and cohesive energy replace DFT and machine learning—accuracy about 5 kJ/mol.
· “Analytic model for grain-boundary segregation ener-gies in metal polycrystal”
ReS2 flakes convert light to current at zero bias
Graphite contacts and hBN encapsulation expose the intrinsic effect, backed by shift-current calculations.
· “Unveiling intrinsic bulk photovoltaic effect in atomically thin ReS2”
Computing nonlocal kinetic energy once speeds orbital-free DFT by 100x
Accurate nonlocal functionals become practical for large-scale simulations with accuracy nearly unchanged.
First room-temperature spin-phonon coupling seen in a 2D magnet
Raman measurements tie phonon shifts to magnetic order above 300 K in Fe3GaTe2, a first for van der Waals magnets.
50 iron-nitride phases predicted
A computational search maps 50 iron-nitride phases, with hardness up to five times iron's and no brittle compounds.
· “The Fe-N system: crystal structure prediction, phase stability, and mechanical properties”
Amorphous olivine makes up ~70% of dust toward GX 3+1
Simultaneous Mg and Si K-edge fits show near-total depletion of both elements into dust, while total abundances stay solar.
Magnetic order alone gives electrons a nonzero Berry curvature
The Dirac equation predicts ±1/(2m²c²) for spin-up and spin-down bands, a term the Schrödinger-Pauli equation misses.
· “Time inversion symmetry in the Dirac and Schr\"odinger-Pauli theories”
Per-tilt diffraction data fix STEM field maps under strong diffraction
Recording a full diffraction pattern for every tilt lets users discard directions corrupted by dynamical diffraction.
· “Sequential tilting 4D-STEM for improved momentum-resolved STEM field mapping”
MnTe's transport angles match both spin and crystal order
Rotating the field splits resistivity into 2φ magnetic, 6φ crystal, and 3φ altermagnetic Hall parts.
Strain makes RuO2 respond to light in one direction at a time
Relaxing strain along one axis slows hot-carrier decay there, enabling polarization-selective picosecond optics.
· “Anisotropic Strain Relaxation-Induced Directional Ultrafast Carrier Dynamics in RuO2 Films”
Annealing at 700 C boosts red Eu emission in ZnCdO/ZnMgO superlattices
Europium in ZnCdO quantum wells emits 616-nm light; 700 C annealing brightens it via defect-assisted energy transfer.
Three sources, not one, drive Fe3GeTe2's Hall effect
New calculation overturns the single-node explanation and predicts electron doping can quadruple the conductivity.
A magnet's Hall signal flips sign across its magnetic transition
Weyl points near the Fermi level explain a two-stage Hall signal, a first for a noncentrosymmetric magnet.
· “Unconventional anomalous Hall effect in hexagonal polar magnet Y₃Co₈Sn₄”
Vacuum-annealed Ga2O3 HFET reaches 32/65 GHz
A new regrowth process and Al2O3 passivation push beta-gallium-oxide RF transistors to record speeds with no current collapse.
· “High performance vacuum annealed beta-(AlxGa1-x)2O3/Ga2O3 HFET with f_T/f_MAX of 32/65 GHz”
Laser quenches Hubbard U in NiO within 7 fs
The 51 meV redshift of NiO's M-edge shows the on-site Coulomb repulsion dropping ~100 meV in a few femtoseconds.
· “Correlations drive the attosecond response of strongly-correlated insulators”
Dry oxide transfer moves 4-inch MoS2 to plastic
Polymer-free peel preserves crystal quality, lifting flexible FETs to rigid-substrate performance.
A 30-tesla field unlocks a hidden density wave in KV3Sb5
Hysteresis, nonlinear transport, and a symmetry change point to a charge order that superconductivity normally hides.
Pyrene glue keeps graphene on wafers through harsh chemical baths
Covalently anchored pyrene layers hold graphene in harsh baths and lift device yield to 99.7%.
· “Wafer-scale robust graphene electronics under industrial processing conditions”
Flow matching fixes the hydrogen equation of state for Jupiter models
A thermodynamically consistent entropy calculation reconciles the REOS3 and MH13 Jupiter adiabats.
Mirror alignment cancels drift in RHEED videos for machine learning
With pattern motion removed, PCA and k-means compare two LaFeO3 growths quantitatively for the first time.
Monolayers on quasicrystals twist into striped moirés
Analytic one-phonon theory and colloid simulations predict a striped, anisotropic moiré state instead of the usual hexagonal one.
· “Striped twisted state in the orientational epitaxy on quasicrystals”
NiFeCr suppresses π-junction supercurrent by two orders of magnitude
The alloy's 0.36 nm decay length and high resistivity rule it out for cryogenic memory.
· “Comparison of NiFeCr and NiFe in ferromagnetic Josephson junctions”
Space-charge doping shifts graphene bands by 500 meV
Direct nano-ARPES images show reversible hole and electron doping in monolayer and bilayer flakes on glass.
· “Space Charge Doping Induced Band Modulation in Mono- and Bi-layer Graphene: a nano-ARPES study”
Weak nonspecific forces set the crystal lattice in DNA-coated colloids
Polymer length and particle size shift the lattice between cesium-chloride and copper-gold forms.
Milling and warm ultrasound yield 0.5-nm graphene flakes
A two-hour ethanol bath exfoliates graphite into micro-sized sheets with cleaner crystal order.
Solar-cell simulator reports under 1% error
Browser-based tool spans silicon, perovskite, and organic cells with built-in tunneling, exciton, and ion-migration models.
· “SolarDesign: An Online Photovoltaic Device Simulation and Design Platform”
Tungsten diboride predicted to combine hardness with ductility
First-principles calculations put WB2 on the ductile side; CrB2 and MoB2 stay brittle.
Trapping and diffusion cooperate to speed grain-boundary hydrogen
Stronger grain-boundary trapping increases hydrogen flux, even when boundary and lattice diffusivity match.
Kagome metal's magnetic order pinned to one orbital
Band folding at 1/3 a* and 0.28 b* creates Dirac cones and explains the 1/3 magnetization plateau.
MLACS samples the DFT ensemble with 50x fewer DFT calls
A machine-learning surrogate plus MBAR reweighting keeps energies within 1 meV/atom of AIMD at a fraction of the cost.
Boundary-aware betweenness metric pinpoints stressed struts
Counting length-weighted shortest paths from loaded to opposite edge beats standard centrality on four lattice types.
Graph networks learn full NMR tensors
Machine-learned tensors reproduce NMR spectra for silica, zeolites, and a phase transition.
· “Graph-neural-network predictions of solid-state NMR parameters from spherical tensor decomposition”
Chiral phonons turn heat into stronger ferromagnetism
A phonon energy-sink mechanism explains why coercivity grows with temperature in chiral-coated magnets.
Rotate CrSb's Néel vector 45 degrees
First-principles calculations show the altermagnetic metal's anomalous transport is set by the spin-axis orientation.
· “N\'eel vector-dependent anomalous transport in altermagnetic metal CrSb”
1.24% error: ML predicts cement clinker phases in real time
Two years of plant data let a neural network beat the 90-year-old Bogue equation used for cement quality control.
· “Industrial-scale Prediction of Cement Clinker Phases using Machine Learning”
Green perovskite laser lases on a silicon nitride chip
The solution-processed CsPbBr3 film is built directly into a silicon nitride waveguide, no III-V bonding needed.
Ion exchange yields two new layered nitride semiconductors
A topochemical Li-for-Mg swap preserves octahedral nitride layers, giving MgZrN2 and MgHfN2 with ~2.0 eV absorption.
· “Ion exchange synthesizes layered polymorphs of MgZrN₂ and MgHfN₂, two metastable semiconductors”
MX2 bilayers: charge transfer predicts electron mass swings
A DFT-to-QED calculation ties each atom's charge shift to a mass change, from near-free-electron to 10^-24 kg, and re-rates the bonds.
Strobe Light Maps Spin-Wave Wavefronts Without a Reference Path
A modulated 1550-nm laser turns lock-in phase contrasts into 2D wavefront maps, simplifying magnon imaging.
· “Phase-resolving spin-wave microscopy using infrared strobe light”
Proton fuzziness, not heat, splits water on Ru(0001)
Nanosecond path-integral runs see water break apart three times; classical and heavy-water runs never do.
· “Quantum Delocalization Enables Water Dissociation on Ru(0001)”
One octahedral twist drives both altermagnetic and electric order
New calculations in BaCuF4, Ca3Mn2O7, and BiFeO3 point to electric-field control of altermagnets
· “Altermagnetic multiferroics and altermagnetoelectric effect”
M-EELS captures charge susceptibility at a CDW transition
Electronic excitations in ErTe3 are diffusive; static susceptibility grows at ordering wavevector as temperature drops.
· “Measurement of the dynamic charge susceptibility near the charge density wave transition in ErTe₃”
Nickel micropillars hit the same rate sensitivity by opposite routes
Two nickel forms share m = 0.011 over seven strain-rate decades; modeling predicts localized grain-boundary hotspots
Direct x-ray data push MoS2 to 2% strain
Seed layers, adhesion, and contact geometry—not oxide thickness—control strain in 2D transistors.
· “Direct X-Ray Measurements of Strain in Monolayer MoS₂ from Capping Layers and Geometrical Features”
Nonlinear friction fits tunnel-junction data up to the barrier height
Adding $f=\gamma v^{\alpha}$ to Simmons' model reproduces Al/Al2O3/Al I-V curves and reveals the 137 K dissipation turnover.
New kagome metal LuNb6Sn6 enters density wave at 68 K
First 4d AM6X6 kagome metal with a density wave; distortion lives on Lu-Sn chains, not the kagome plane.
Second-harmonic current peaks at spin-orbit split
The doubled-frequency current spikes at the spin-orbit splitting, with peak height set by the scattering time.
· “Resonant second harmonic generation in a two-dimensional electron system”
Airborne carbon, not clean graphene, seeds hafnium oxide growth
Atomic-scale imaging shows hafnium oxide nucleates on ambient carbon contamination, so air exposure steers ALD coating.
· “Resolving the Nucleation Stage in Atomic Layer Deposition of Hafnium Oxide on Graphene”
Minimal correction makes faulty plasticity laws obey the Second Law
In a 1D elastoplastic bar, it finds the smallest additive fix keeping dissipation non-negative at every instant.
· “Solving the Dissipation Inequality not as a constitutive restriction”
Curved nanowires add one-third of intrinsic magnetic chirality
3D X-ray tomography shows curved Co/Pd regions favor right-handed Néel walls, marking curvature as a spintronic design knob.
Moiré patterns control magnetism in 2D materials
Twist angle, strain, and electric fields can now shape magnetic order, from skyrmions to spin liquids.
Deutsch-Jozsa fidelity dips at intermediate noise memory times
A 2-qubit Deutsch-Jozsa test suggests noise memory times, not just strength, set algorithm success.
One fitted exponent quantifies gel micro-heterogeneity
Fitting particle-tracking data yields one number α that predicts the low-frequency loss modulus.
Li-F doping cuts the 1.1 eV proton barrier limiting H2 production
DFT maps the full water-splitting path on g-C3N4/TiO2-B; the bottleneck drops from 1.103 to 0.999 eV.
Compound twins gain stress-free interfaces with austenite
A new 'extreme compatibility' criterion brings compound twins into the low-hysteresis design space.
· “Revisiting the cofactor conditions: Elimination of transition layers in compound domains”
Thermal maps rebuilt from half the pixels
Compressive-sensing FDTR cuts imaging time 2-6 fold while keeping micrometer resolution and sub-15 percent error.
· “Thermal Property Microscopy with Compressive Sensing Frequency-Domain Thermoreflectance”
Ice transfer carries defect-free colloidal masks to new surfaces
A frozen water film moves dry-rubbed particle masks to silicon, sapphire, or PDMS, for near-zero-reflection optics and T-cell activation.
Climb-before-glide dislocations make Al-Cu 5x more rate sensitive
Platelet 'linear complexions' on dislocations add a time barrier absent in classical precipitation, simulations show.
· “Enhanced strain rate sensitivity due to platelet linear complexions in Al-Cu”
Cerium's two phases from one self-consistent calculation
The LAK meta-GGA gets the lattice constants, magnetic jump, and volume collapse right without exact exchange.
Annealed Al/Zr powders burn as well as ball-milled ones
Removing intermetallic heat raises ignition thresholds but not combustion temperatures, pointing to atomized powders as a scalable route.
Spin glass lives in nickelate superconductors far above Tc
Glass magnetism onsets near 80 K, superconductivity near 12 K, and the substrate tunes the gap.
Phonons can turn Fermi arcs into topological superconductors
A slab calculation finds a chiral p-wave surface gap, with vortex-core Majorana states and Tc near 20 K.
· “Phonon-mediated intrinsic topological superconductivity in Fermi arcs”
Spin-orbit shift in Na3Bi equals 10.4% of an electron
Compton profiles quantify the electron redistribution that closes the gap when Sb gives way to Bi.
One vector order parameter explains altermagnet effects
Spin space groups and magnetic multipoles are not needed, the paper argues.
Cation swap retunes magnetism and luminescence in a Nd magnet
Replacing Rb with Cs deepens covalency, magnetic coupling, and emission dynamics in Nd sulfates
Silica nanowires multiply PVDF power output ninefold
Poling the confined polymer also quadruples its pyroelectric response, pointing toward dual-source flexible harvesters.
Machine learning finds 2,079 solid-solid transitions
Hundreds of the predicted transitions sit near room temperature and could drive solid-state cooling and thermal switches.
Record 167 MHz oscillation in a VO2 oscillator circuit
Tiny switching spots and a transmission-line layout beat the 9 MHz record; reset relaxation sets the ceiling.
· “VO₂ oscillator circuits optimized for ultrafast, 100 MHz-range operation”
Magnetocaloric peak of 7.2 J/K mol-Gd lands at magnetic phase border
Composition tuning across the FM/AFM boundary, not mean-field scaling, decides the cooling response near 10 K.
· “Anomalous magnetic response in the Au-Al-Gd 1/1 quasicrystal approximant”
Polar van der Waals liquids can assemble transient chains
Dielectric slow process matches terminal flow time in three alkyl halides, pointing to dipole-built chains.
· “Evidence for supramolecular dynamics of non-hydrogen bonding polar van der Waals liquids”
