Tag: Materials Chemistry
Model identifies capping layers that may limit niobium oxide formation
What the study found A predictive framework was developed to select metal capping layers that inhibit niobium oxide formation, which is associated with two-level systems that degrade niobium-based superconducting quantum computing devices. The authors report that their model identified Zr, Hf, and Ta as effective diffusion barriers, and that Zr, Ta, and Sc were especially…
Machine-learning models captured CDW behavior in NbSe2
What the study found Machine-learning interatomic potentials (models that predict how atoms interact) can be trained to capture charge density wave (CDW, a periodic distortion in a material’s structure) behavior in mono- and bilayer NbSe2. The study found that CDW lattice distortions were relatively easy to learn, but vibrational properties were more difficult. Why the…
Wurtzite nitrides show ferroelectricity and antiferromagnetism
What the study found The study reports a new multiferroic wurtzite family of Mn(II)-based nitrides that simultaneously shows ferroelectricity, which is switchable electric polarization, and antiferromagnetism, a magnetic order where neighboring spins cancel each other. These compounds crystallize in polar structures and show robust G-type antiferromagnetism at room temperature. Why the authors say this matters…
New dataset covers atomization energies across broad chemical space
What the study found The study presents Microsoft Research Accurate Chemistry Collection (MSR-ACC) and its first release, MSR-ACC/TAE25, a dataset of 73,040 total atomization energies calculated at the CCSD(T)/CBS level using the W1-F12 thermochemical protocol. The dataset is designed to cover a broad space of closed-shell, neutral, covalently bound equilibrium molecules with up to 5…
D-type mesoporous silica improved celecoxib delivery
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Chiral mesoporous silica carriers enhance celecoxib bioavailability and anti-inflammatory activity through hydrogen bonding and crystal-to-amorphous phase conversion.
CdIn2S4/Mo2TiC2 composite improved photocatalytic hydrogen production
Mo2TiC2 MXene integrated with CdIn2S4 forms a Schottky heterojunction achieving 3.35 mmol·h−1g−1 hydrogen production rates without noble metal co-catalysts.
Cr and rare-earth grey phases form in doped fuel models
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in ChemistrySynchrotron spectroscopy reveals chromium and lanthanide speciation in Cr-doped uranium dioxide fuels, showing perovskite secondary phases remain structurally stable under radiation exposure.
Structural choices strongly affect CFETR tritium breeding performance
Neutronics modeling of CFETR HCCB blanket demonstrates structural design optimization yields substantial tritium breeding ratio gains; material composition changes show limited benefit.
Graphite modification reduced molten LBE infiltration
Polycarbosilane impregnation and pyrolysis process significantly reduces molten LBE infiltration into nuclear graphite, improving impermeability for lead-cooled fast reactor coolant channels.
