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Grain-Boundary Corrosion in UO from a Defect Chemical Perspective: A Case Study of the Σ5(310)[001] Grain Boundary.
ACS Appl Mater Interfaces
January 2025
Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, 52074 Aachen, Germany.
We combine atomistic and continuum simulation methods to study the defect chemistry of a model grain boundary in UO. Using atomistic methods, we calculate the formation energies of oxygen interstitials, uranium vacancies, and hole polarons (U ions) across the Σ5(310)[001] symmetric tilt grain boundary. This information is then used as input in a continuum model of point-defect concentrations at the grain boundary and in its vicinity, taking into account electrostatic (space-charge) effects.
View Article and Find Full Text PDFDefect Migration and Phase Transformations in Two-Dimensional Iron Chloride inside Bilayer Graphene.
ACS Nano
January 2025
The Institute of Scientific and Industrial Research (ISIR-SANKEN), Osaka University, Osaka 567-0047, Japan.
The intercalation of metal chlorides, and particularly iron chlorides, into graphitic carbon structures has recently received lots of attention, as it can not only protect this two-dimensional (2D) magnetic system from the effects of the environment but also substantially alter the magnetic, electronic, and optical properties of both the intercalant and host material. At the same time, intercalation can result in the formation of structural defects or defects can appear under external stimuli, which can affect materials performance. These aspects have received so far little attention in dedicated experiments.
View Article and Find Full Text PDFEffects of Intrinsic Defects on the Carrier Lifetime in CdZnTe: Insights from Ab Initio Calculations.
J Phys Chem Lett
January 2025
School of Physics, Nankai University, Tianjin 300071, China.
CdZnTe (CZT) has garnered substantial attention due to its outstanding performance in room-temperature semiconductor radiation detectors, where carrier transport properties are critical for assessing the detector performance. However, due to the complexities of crystal growth, CZT is prone to defects that affect carrier lifetime and mobility. To investigate how defects affect nonequilibrium carrier transport, nonadiabatic molecular dynamics (NAMD) is employed to examine six types of intrinsic defects and their impact on electron-hole (e-h) recombination.
View Article and Find Full Text PDFLattice plainification and band engineering lead to high thermoelectric cooling and power generation in n-type BiTe with mass production.
Natl Sci Rev
February 2025
School of Materials Science and Engineering, Beihang University, Beijing 100191, China.
Thermoelectrics can mutually convert between thermal and electrical energy, ensuring its utilization in both power generation and solid-state cooling. BiTe exhibits promising room-temperature performance, making it the sole commercially available thermoelectrics to date. Guided by the lattice plainification strategy, we introduce trace amounts of Cu into n-type Bi(Te, Se) (BTS) to occupy Bi vacancies, thereby simultaneously weakening defect scattering and modulating the electronic bands.
View Article and Find Full Text PDFInserted-B atoms modulating electronic structure of Pt enhancing hydrogen evolution under Universal-pH.
J Colloid Interface Sci
January 2025
College of Materials Science and Engineering, Fuzhou University, Fuzhou 350108 China. Electronic address:
The development of high-performance electrocatalysts for hydrogen evolution reaction (HER) in different pH conditionsis pivotal in producing green hydrogen, but remains challenging. Herein, we regulate the p-d orbitals hybridization between B and Pt for effective and durable HER at all pH ranges by controlling the inserted B atom. Consequently, the optimized B-doped Pt catalysts with 20 at.
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