来源：ACS PublicationsA unique phenomenon in high-performance solid-state electrolytes of rare-earth halides is the strong dependence of ionic conductivity on the valence state anisotropy of the rare-earth elements, which potentially impedes ion transport. To probe the presence and effects of such anisotropy, the stable crystal structures, electronic structures, ionic conductivities, and Li-migration barriers in Li3YbCl6 ionic conductors with two space groups (Pna21/Pnma) have been investigated using a first-principles approach. The change in valence state is quantified by calculating the density...
Release time:
2026
-
03
-
06
viewed：9
来源：ACS PublicationsPiezocatalysis has emerged as a promising technology for environmental remediation by harnessing mechanical energy to drive redox reactions. In this study, Sm2O3-doped (Ba0.85Ca0.15)(Zr0.1Ti0.9)O3 (BCZT) solid solutions have been synthesized via a facile solid-state reaction to systematically investigate the effects of Sm3+ doping on the phase structure, defect chemistry, and piezocatalytic activity. Rietveld refinement, transmission electron microscopy, and Raman spectroscopy all confirm the coexistence of rhombohedral, orthorhombic, and tetragonal phases. The morphotropic ...
Release time:
2026
-
03
-
05
viewed：7
来源：ACS PublicationsYb vacancy color centers on diamond (110) surfaces are promising candidates for long-coherence solid-state qubits and scalable quantum networks. However, their performance is strongly affected by surface termination, where the mechanism of charge redistribution and its impact on defect dynamics remain unclear. Here, we combine first-principles calculations and machine-learning molecular dynamics (MLMD) to systematically study F-, H-, N-, and O-terminated surfaces. The results reveal that the electronegativity of the terminating atom governs interfacial charge rearrangement, ...
Release time:
2026
-
03
-
05
viewed：4
Ab Initio Approach to the Temperature-Dependent Coupled Substitution of Rare Earth Elements (REE) into Fluorapatite using Halide (F, Cl), Monazite, Bastnäsite, and Aqueous REE Sources 来源：ACS PublicationsRare earth elements are crucial for developing alternative energy sources, such as batteries, for current and future applications. Mineral exploration and processing rely on thermodynamic models, which require accurate properties for all of the involved minerals and solutes. Modeling REE deportment in geological and engineered systems is challenging due to their tendency to occur in trace ...
Release time:
2026
-
03
-
04
viewed：7