Image de couverture de livre

A first-principles investigation of the diffusivities of oxygen and oxygen defects in ThO$_2$

Fuente: arXiv

Enregistré dans:

Détails bibliographiques
Auteurs principaux:	Singh, Maniesha, El-Azab, Anter
Format:	Preprint
Publié:	2025
Sujets:	Materials Science
Accès en ligne:	Acceder al recurso
Tags:	Ajouter un tag Pas de tags, Soyez le premier à ajouter un tag!

Documents similaires

A quantitative phase-field model for void evolution in defect supersaturated environments: a novel introduction of defect reaction asymmetry
par: Rayaprolu, Sreekar, et autres
Publié: (2023)

Strain effects on the binding and diffusion energies of Au adatoms and CeO2 admolcules on Au, CeO2, MgO and SrTiO3 surfaces
par: Ahmad, Ahmad, et autres
Publié: (2026)

The line bundle regime and the scale-dependence of continuum dislocation dynamics
par: Anderson, Joseph Pierre, et autres
Publié: (2025)

First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO2
par: Malakkal, Linu, et autres
Publié: (2023)

Dependence of Radiation Induced Segregation of Cr on Sink Dimensionality and Morphology in Fe-Cr Alloys
par: Nahavandian, Mohammadhossein, et autres
Publié: (2025)

Dislocation correlations and the continuum dynamics of the weak line bundle ensemble
par: Anderson, Joseph Pierre, et autres
Publié: (2023)

Phonon modal analysis of thermal transport in ThO2 with point defects using equilibrium molecular dynamics
par: Chen, Beihan, et autres
Publié: (2024)

A general statistical framework for vacancy and self-interstitial properties in concentrated multicomponent solids
par: Jeffries, Jacob, et autres
Publié: (2026)

Experimental Confirmation of First-Principles Thermal Conductivity in Zirconium-Doped ThO$_2$
par: Pek, Ella Kartika, et autres
Publié: (2024)

Anomalous Ionic Conductivity along the Coherent $Σ$3 Grain Boundary in ThO2
par: Jin, Miaomiao, et autres
Publié: (2025)

Towards Interfacing Dark-Field X-ray Microscopy to Dislocation Dynamics Modeling
par: Henningsson, Axel, et autres
Publié: (2025)

Effect of electron-phonon coupling on thermal transport in metals: a Monte Carlo approach for solving the coupled electron-phonon Boltzmann transport equations
par: Peng, Jie, et autres
Publié: (2024)

Alternative treatment of relativistic effects in linear augmented plane wave (LAPW) method: application to Ac, Th, ThO2 and UO2
par: Nikolaev, A. V., et autres
Publié: (2025)

First-principles characterization of native defects and oxygen impurities in GaAs
par: Hoang, Khang
Publié: (2025)

A First Experiment at Interfacing Crystal Plasticity and Continuum Dislocation Dynamics
par: SharafEldin, Khaled, et autres
Publié: (2021)

Parameterizing empirical interatomic potentials for predicting thermophysical properties via an irreducible derivative approach: the case of ThO$_2$ and UO$_2$
par: Zhou, Shuxiang, et autres
Publié: (2022)

Point defects in CdTe and CdTeSe alloy: a first principles investigation with DFT+U
par: Xiang, Xiaofeng, et autres
Publié: (2024)

Black brookite rich in oxygen vacancies as an active photocatalyst for CO2 conversion: experiments and first-principles calculations
par: Katai, Masae, et autres
Publié: (2024)

Impact of terahertz short pulses on the oxygen defect state in TiO$_{2-x}$
par: Di Pietro, Paola, et autres
Publié: (2024)

Native defects and $p$-type dopability in transparent $β$-TeO$_2$: A first-principles study
par: Huyen, Vu Thi Ngoc, et autres
Publié: (2024)

A first-principles investigation of altermagnetism in CrSb2 under applied pressure
par: Tamang, R., et autres
Publié: (2025)

Influence of oxygen-defects on intraband terahertz conductivity of carbon nanotubes
par: Paukov, Maksim, et autres
Publié: (2025)

Stability and diffusion of oxygen vacancies in LaNiO$_3$: a DMFT study
par: Herath, Uthpala, et autres
Publié: (2022)

Machine learning Hamiltonian enables scalable and accurate defect calculations: The case of oxygen vacancies in amorphous SiO$_2$
par: Dai, Zhenxing, et autres
Publié: (2026)

Defect thermodynamics of orthorhombic Ba$_2$In$_2$O$_5$: First-principles calculations on the role of oxygen dumbbell interstitials
par: Sciotto, Rachele, et autres
Publié: (2025)

Searching for magnetically hard monoborides (and finding a few): A first-principles investigation
par: Snarski-Adamski, Justyn, et autres
Publié: (2024)

Point-defect engineering of MoN/TaN superlattice films: A first-principles and experimental study
par: Koutná, Nikola, et autres
Publié: (2019)

First-principles study of defects and doping limits in CaO
par: Yuan, Zhenkun, et autres
Publié: (2024)

Electron mobility of SnO2 from first principles
par: Wang, Amanda, et autres
Publié: (2024)

Quadruple-well ferroelectricity and moderate switching barrier in defective wurtzite α-Al2S3: a first-principles study
par: Shimomura, Yuto, et autres
Publié: (2024)

Electric polarization driven by non-collinear spin alignment investigated by first principles calculations
par: Mankovsky, Sergiy, et autres
Publié: (2025)

Novel A2CrH6 (A = Ca, Sr, Ba) hydrides explored by first-principles calculations for hydrogen storage applications
par: Fatouaki, Zakaria El, et autres
Publié: (2025)

First principles study on the oxidation resistance of two-dimensional intrinsic and defective GeO2
par: Zhang, Xixiang, et autres
Publié: (2025)

Exciton-defect interaction and optical properties from a first-principles T-matrix approach
par: Chan, Yang-hao, et autres
Publié: (2025)

Optimal spin-qubit hallmarks of sulfur-vacancy defects in 4H-SiC: Design from first principles
par: Ortigoza, Marisol Alcántara, et autres
Publié: (2026)

First-principles insights into the atomic structure of carbon-nitrogen-oxygen complex color centers in silicon
par: Udvarhelyi, Péter
Publié: (2026)

Unexpected Planar Dislocation Boundary Formation in FCC Metals Captured by Dark-Field X-ray Microscopy and Continuum Dislocation Dynamics
par: Cretton, Adam André William, et autres
Publié: (2026)

A 2D T-carbon 2-(111) structure with tunable electric and optical properties via chemical decorations: a first-principles investigation
par: Cai, Haifang, et autres
Publié: (2024)

A comparative first-principles investigation of bilayer NbOX2 (X=Cl, Br, I) for Photocatalytic water splitting applications
par: Tamang, Laku Dorjee, et autres
Publié: (2026)

Structural and electronic properties of bulk Li$_{2}$O$_{2}$: first-principles simulations based on numerical atomic orbitals
par: Masanja, Paul M., et autres
Publié: (2024)