Calculation of threshold displacement energies in UO2

In this work, we develop a machine-learning interatomic potential for WxMo1−x random alloys. The potential is trained using the Gaussian approximation potential framework and density functional theory data produced by the Vienna ab initio simulation package. The potential focuses on properties such as elastic properties, melting, and point defects for the whole range of WxMo1−x compositions. Moreover, we use all-electron density functional theory data to fit an adjusted Ziegler-Biersack-Littmarck potential for the short-range repulsive interaction. We use the potential to investigate the effect of alloying on the threshold displacement energies and find a significant dependence on the local chemical environment and element of the primary recoiling atom.

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“…This is mostly due to the difference in atomic weights. The same conclusion was deduced in the studies of other binary alloys [47][48][49] .…”

Section: Repulsive Potential and Threshold Displacement Energiessupporting

confidence: 84%

Machine-learning interatomic potential for W–Mo alloys

Nikoulis

Byggmästar

Kioseoglou

et al. 2021

J. Phys.: Condens. Matter

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“…As a result, the main contribution characterizing the displacement of atoms may come from the differences between their binding energies making the use of static calculations relevant. Indeed, such approach has been successfully employed to characterize irradiation effects on carbon nanotubes [29], BN sheets [19] and also bulk materials like UO 2 [32]. In case of hBN (pristine and nanopores), our results of displacement energies from static calculations are given in Table S1.…”

Section: Methodsmentioning

confidence: 99%

Quantitative insights into the growth mechanisms of nanopores in hexagonal boron nitride

Mouhoub

Martinez-Gordillo

Nelayah

et al. 2020

Phys. Rev. Materials

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The formation of nanopores under electron irradiation is an ideal process to quantify chemical bonds in 2D materials. Nowadays, High Resolution Transmission Electron Microscopy (HRTEM) allows investigating such nucleation and growth phenomena with incomparable spatial and temporal resolution. Moreover, theoretical calculations are usually exploited to confirm characteristic features of these atomicscale observations. Nevertheless, the full understanding of the ejection mechanisms of atoms requires studying in details the interplay between the very dynamic edge structure of expanding nanopores and the displacement energy of edge atoms (E D). Here, the dynamics of triangular nanopores in hexagonal boron nitride (h-BN) under various electron dose rates was followed by aberration-corrected HRTEM with high 2 temporal resolution to provide new in situ insights into their growth processes. We notably reveal that the ejection of atomic pairs is an elemental mechanisms that considerably speeds up the expansion of nanopores. Atomic-scale calculations were exploited to quantify the structure-dependent E D of all the ejected edge atoms. They revealed strong variations of this threshold energy during the growth processes. This quantitative study reconciles theoretical and experimental measurements of the ejection rate of atoms in h-BN under electron irradiation which is essential for nanopore engineering in this atomically-thin membrane.

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“…The Sattonnay and Li potentials moved beyond a rigid-ion model to include charge transfer between atoms. A number of detailed studies ,,− have compared the properties of contemporary potentials to expertimental or DFT data, such as thermal expansion, mechanical properties, and defect energies. The ability of a potential to capture such properties is the primary metric used to evaluate the quality of the potential.…”

Section: Thermal Conductivity Under Irradiationmentioning

confidence: 99%

Thermal Energy Transport in Oxide Nuclear Fuel

et al. 2021

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To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge due to both computational and experimental complexities. Here, we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO2), and one advanced fuel candidate material, thorium dioxide (ThO2). In both materials, 5Concluding Remarks .

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Calculation of threshold displacement energies in UO2

Cited by 16 publications

References 25 publications

Machine-learning interatomic potential for W–Mo alloys

Machine-learning interatomic potential for W–Mo alloys

Quantitative insights into the growth mechanisms of nanopores in hexagonal boron nitride

Thermal Energy Transport in Oxide Nuclear Fuel

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