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Constructing Machine-Learned Potential for Uranium Oxides: Efficient Prediction of Thermo-Mechanical Properties

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On the structure of α‐UO3
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Investigation of the polymorphs and hydrolysis of uranium trioxide
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Machine Learning Interatomic Potential for High-Throughput Screening of High-Entropy Alloys
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First-principles Study of UO$$_2$$ Lattice Thermal-Conductivity: A Simple Description
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Thermodynamics of the UO2+ phase I. Heat capacities of UO2.017 and UO2.254 from 300 to 1000 K and electronic contributions
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Neutron powder profile studies of the gamma uranium trioxide phases
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Analysis of recent measurements of the heat capacity of uranium dioxide
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Anisotropic elastic and thermal properties of the double perovskite slab–rock salt layer Ln2SrAl2O7 (Ln=La, Nd, Sm, Eu, Gd or Dy) natural superlattice structure
inferredcites →https://doi.org/10.1016/j.aichem.2023.100042openalex-snapshot
Building a DFT+U machine learning interatomic potential for uranium dioxide
inferredcites →https://doi.org/10.1016/j.commatsci.2020.109594openalex-snapshot
A comparative analysis of the phonon properties in UO2 using the Boltzmann transport equation coupled with DFT + U and empirical potentials
inferredcites →https://doi.org/10.1016/j.cpc.2010.08.033openalex-snapshot
ElAM: A computer program for the analysis and representation of anisotropic elastic properties
inferredcites →https://doi.org/10.1016/j.ijrmms.2006.04.011openalex-snapshot
Poisson's ratio values for rocks
inferredcites →https://doi.org/10.1016/j.jeurceramsoc.2022.05.070openalex-snapshot
Spark plasma sintering of UO2 nanopowders: Pressure, heating rate and current effects
inferredcites →https://doi.org/10.1016/j.jmat.2024.02.007openalex-snapshot
Temperature-dependent thermal conductivity and fuel performance of UN-UO2 and UN-X-UO2 (X=Mo, W) composite nuclear fuels by finite element modeling
inferredcites →https://doi.org/10.1016/j.jnucmat.2010.04.007openalex-snapshot
First-principles study of the electronic structure and optical properties of UO2
inferredcites →https://doi.org/10.1016/j.jnucmat.2013.07.063openalex-snapshot
Thermal conductivity of UO2+x and U4O9−y
inferredcites →https://doi.org/10.1016/j.jnucmat.2018.06.025openalex-snapshot
Quantification of high temperature oxidation of U3O8 and UO2
inferredcites →https://doi.org/10.1016/s0021-9614(71)80067-8openalex-snapshot
The magnetic transition, heat capacity, and thermodynamic properties of uranium dioxide from 5 to 350 K
inferredcites →https://doi.org/10.1016/s0022-3115(00)00724-8openalex-snapshot
Thermal conductivity of U3O8 from 300 to 1100 K
inferredcites →https://doi.org/10.1016/s0022-3115(97)00343-7openalex-snapshot
A review of the oxidation of uranium dioxide at temperatures below 400°C
inferredcites →https://doi.org/10.1016/s0277-5387(00)80559-8openalex-snapshot
The structure of δ-UO3
inferredcites →https://doi.org/10.1021/acs.jctc.4c01520openalex-snapshot
Circumventing the Metastable States within DFT+U through Random Orbital-Dependent Local Perturbation
inferredcites →https://doi.org/10.1021/acs.jpclett.1c01605openalex-snapshot
Universal Machine Learning Interatomic Potentials: Surveying Solid Electrolytes
inferredcites →https://doi.org/10.1021/acsami.0c08635openalex-snapshot
Structural and Optical Properties of Phase-Pure UO2, α-U3O8, and α-UO3 Epitaxial Thin Films Grown by Pulsed Laser Deposition
inferredcites →https://doi.org/10.1021/ic500791mopenalex-snapshot
Ab Initio Investigation of the UO3 Polymorphs: Structural Properties and Thermodynamic Stability
inferredcites →https://doi.org/10.1021/jp503614fopenalex-snapshot
First-Principles Study of Water Reaction and H2 Formation on UO2 (111) and (110) Single Crystal Surfaces
inferredcites →https://doi.org/10.1038/s41524-019-0221-0openalex-snapshot
Recent advances and applications of machine learning in solid-state materials science
inferredcites →https://doi.org/10.1039/b907233kopenalex-snapshot
Ab initio DFT+U study of He atom incorporation into UO2 crystals
inferredcites →https://doi.org/10.1039/c4dt02493aopenalex-snapshot
Density functional theory investigation of the layered uranium oxides U 3 O 8 and U 2 O 5
inferredcites →https://doi.org/10.1063/1.322438openalex-snapshot
Elastic properties of UO2 at high pressure
inferredcites →https://doi.org/10.1063/1.4812323openalex-snapshot
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
inferredcites →https://doi.org/10.1063/1.4972007openalex-snapshot
Perspective: Methods for large-scale density functional calculations on metallic systems
inferredcites →https://doi.org/10.1063/1.5023802openalex-snapshot
Less is more: Sampling chemical space with active learning
inferredcites →https://doi.org/10.1063/5.0009491openalex-snapshot
Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials
inferredcites →https://doi.org/10.1088/0370-1298/65/5/307openalex-snapshot
The Elastic Behaviour of a Crystalline Aggregate
inferredcites →https://doi.org/10.1103/physrev.158.805openalex-snapshot
Lattice Dynamics of Diamond
inferredcites →https://doi.org/10.1103/physrevb.100.014105openalex-snapshot
On-the-fly machine learning force field generation: Application to melting points
inferredcites →https://doi.org/10.1103/physrevb.47.558openalex-snapshot
Ab initio molecular dynamics for liquid metals
inferredcites →https://doi.org/10.1103/physrevb.54.11169openalex-snapshot
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
inferredcites →https://doi.org/10.1103/physrevb.79.235125openalex-snapshot
DFT + U calculations of the ground state and metastable states of uranium dioxide
inferredcites →https://doi.org/10.1103/physrevb.82.094116openalex-snapshot
Crystal structure prediction via particle-swarm optimization
inferredcites →https://doi.org/10.1103/physrevb.84.014116openalex-snapshot
Elastic constants, phonon density of states, and thermal properties of UO 2
inferredcites →https://doi.org/10.1103/physrevb.84.094302openalex-snapshot
Phonon-phonon interactions in transition metals
inferredcites →https://doi.org/10.1103/physrevlett.122.225701openalex-snapshot
Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1103/physrevmaterials.8.025402openalex-snapshot
Atomistic simulations of nuclear fuel UO 2 with machine learning interatomic potentials
inferredcites →https://doi.org/10.1107/s0365110x5800164xopenalex-snapshot
The structure of U3O8determined by neutron diffraction
inferredcites →https://doi.org/10.1107/s0365110x66000501openalex-snapshot
The crystal structures of NbT2and TaTe2
inferredcites →https://doi.org/10.1107/s0365110x66000562openalex-snapshot
The crystal structure of high-pressure UO3
inferredcites →https://doi.org/10.1107/s0365110x66003505openalex-snapshot
The structure of β-UO3
inferredcites →https://doi.org/10.1107/s056774087200843xopenalex-snapshot
The structure of α-UO 3 by neutron and electron diffraction
inferredcites →https://doi.org/10.1134/s0018151x18040028openalex-snapshot
Thermodynamic Properties of Condensed Uranium Dioxide
inferredcites →https://doi.org/10.7566/jpsj.92.012001openalex-snapshot
First-principles Phonon Calculations with Phonopy and Phono3py
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