Imagen de Portada

Parameterizing empirical interatomic potentials for predicting thermophysical properties via an irreducible derivative approach: the case of ThO$_2$ and UO$_2$

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Zhou, Shuxiang, Jiang, Chao, Xiao, Enda, Bandi, Sasaank, Cooper, Michael W. D., Jin, Miaomiao, Hurley, David H, Khafizov, Marat, Marianetti, Chris A.
Formato:	Preprint
Publicado:	2022
Materias:	Materials Science
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Benchmarking phonon anharmonicity in machine learning interatomic potentials
por: Bandi, Sasaank, et al.
Publicado: (2024)

First-principles determination of the phonon-point defect scattering and thermal transport due to fission products in ThO2
por: Malakkal, Linu, et al.
Publicado: (2023)

Phonon modal analysis of thermal transport in ThO2 with point defects using equilibrium molecular dynamics
por: Chen, Beihan, et al.
Publicado: (2024)

Anomalous Ionic Conductivity along the Coherent $Σ$3 Grain Boundary in ThO2
por: Jin, Miaomiao, et al.
Publicado: (2025)

Phonon thermal transport in UO$_2$ via self-consistent perturbation theory
por: Zhou, Shuxiang, et al.
Publicado: (2023)

Machine learning interatomic potential for predicting the thermal properties of uranium nitride
por: Chen, Beihan, et al.
Publicado: (2025)

Experimental Confirmation of First-Principles Thermal Conductivity in Zirconium-Doped ThO$_2$
por: Pek, Ella Kartika, et al.
Publicado: (2024)

Thermal Transport in Defective Uranium Nitride: Effects of Point Defects, Anharmonicity, and Electronic Contributions
por: Chen, Beihan, et al.
Publicado: (2026)

Unveiling the factors determining water adsorption on CeO 2 , ThO 2 , UO 2 and their solid solutions
por: Lee Shelly, et al.
Publicado: (2025)

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

Benchmarking empirical and machine-learned interatomic potentials using phase diagram predictions for Lead
por: Hellyar, Tom, et al.
Publicado: (2026)

Impact of dynamic Jahn-Teller effect on magnetic excitations, lattice vibration, and thermal conductivity in UxTh1-xO2 system
por: Adnan, Saqeeb, et al.
Publicado: (2024)

Xenon-metal pair formation in UO2 investigated using DFT+U
por: Malakkal, Linu, et al.
Publicado: (2024)

Theoretical molecular spectroscopy of actinide compounds: The ThO molecule
por: Zaitsevskii, Andrei V., et al.
Publicado: (2023)

A first-principles investigation of the diffusivities of oxygen and oxygen defects in ThO$_2$
por: Singh, Maniesha, et al.
Publicado: (2025)

$^{229}$Th Nuclear Spectroscopy in an Opaque Material: Laser-Based Conversion Electron Mössbauer Spectroscopy of $^{229}$ThO$_2$
por: Elwell, Ricky, et al.
Publicado: (2025)

Optical cycling on thorium monoxide (ThO) for an improved test of fundamental symmetries
por: Frenett, Alexander, et al.
Publicado: (2026)

Mott transition from the non-analyticity of the one-body reduced density-matrix functional
por: Cheng, Zhengqian, et al.
Publicado: (2025)

Qubit parametrization of the variational discrete action theory for the multiorbital Hubbard model
por: Cheng, Zhengqian, et al.
Publicado: (2025)

Criticality safety analysis of spent fuel pool for a PWR using UO2, MOX, (Th-U)O2 and (TRU-Th)O2 fuels
por: J.P. Achilles
Publicado: (2019)

Ab initio elasticity at finite temperature and stress in ferroelectrics
por: Mathis, Mark A., et al.
Publicado: (2024)

Accelerating the prediction of inorganic surfaces with machine learning interatomic potentials
por: Noordhoek, Kyle, et al.
Publicado: (2023)

On the chaoticity of derivatives
por: Markin, Marat V.
Publicado: (2021)

RELAÇÃO DO DESEQUILÍBRIO POSTURAL COM INCAPACIDADE CERVICAL EM PESSOAS COM DEFICIÊNCIA VISUAL
por: Evandro Marianetti Fioco
Publicado: (2016)

Thorium as a nuclear material: physics features and a safety analysis due to insertion of ThO2 in a PWR nuclear reactor fuel
por: Clóves Fonseca Jr.
Publicado: (2020)

Toward machine learning interatomic potentials for modeling uranium mononitride
por: Alzate-Vargas, Lorena, et al.
Publicado: (2024)

Lattice anharmonicity effects in fluorite oxide single crystals and anomalous increase in phonon lifetime in ceria at elevated temperature
por: Khanolkar, Amey, et al.
Publicado: (2025)

Atomistic modeling of uranium monocarbide with a machine learning interatomic potential
por: Alzate-Vargas, Lorena, et al.
Publicado: (2025)

Local Structure of Epitaxial Single Crystal UO$_{2+x}$ Thin Films
por: Lewis, Jarrod C., et al.
Publicado: (2026)

MLPROP -- an open interactive web interface for thermophysical property prediction with machine learning
por: Hoffmann, Marco, et al.
Publicado: (2025)

Variable Temperature Studies of Two Calcium Uranates α‐Ca 3 UO 6 and Ca 2 UO 5
por: Maria K. Nicholas, et al.
Publicado: (2026)

Minimalist machine-learned interatomic potentials can predict complex structural behaviors accurately
por: Robredo-Magro, Iñigo, et al.
Publicado: (2025)

Thermal boundary conductance of metal diamond interfaces predicted by machine learning interatomic potentials
por: Adnan, Khalid Zobaid, et al.
Publicado: (2024)

Latent space design of interatomic potentials
por: Atlas, Susan R.
Publicado: (2026)

Conservative adaptive-precision interatomic potentials
por: Immel, David, et al.
Publicado: (2025)

"Adiabatic" Elastic Constants in Hubbard-Corrected Density-Functional Theory DFT+U: case UO$_2$
por: Payami, Mahmoud, et al.
Publicado: (2025)

Leveraging active learning-enhanced machine-learned interatomic potential for efficient infrared spectra prediction
por: Bhatia, Nitik, et al.
Publicado: (2025)

Development of a magnetic interatomic potential for cubic anti-ferromagnets: the case of NiO
por: Korniienko, Ievgeniia, et al.
Publicado: (2025)

Rheological and thermophysical properties of blackberry juice
por: Renato Alexandre Ferreira Cabral
Publicado: (2007)

The diffusion-driven orthorhombic to tetragonal transition in YBa$_2$Cu$_3$O$_7$ derived with a machine learning interatomic potential
por: Gambino, Davide, et al.
Publicado: (2025)