Theoretical Combined Experimental Study of Unique He Behaviors in High-Entropy Alloys

Hu, Jie; Zhang, Jianwei; Zhang, Jinjing; Xiao, Haiyan; Xie, Lei; Shen, Huahai; Li, Pengcheng; Sun, Guangai; Zu, Xiaotao

doi:10.1021/acs.inorgchem.0c02627

Cited by 16 publications

(5 citation statements)

References 46 publications

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“…Hence, a magnetic model is used and spin-polarized effects are considered in this work [11]. The climbing-image nudged elastic band (CI-NEB) method [23] is used to study the diffusion of Xe and Cs in U 3 Si 2 , which allows one to determine an energy-optimized pathway (reaction path) between two nearest energy minima [24].…”

Section: Computational Detailsmentioning

confidence: 99%

First-principles study of fission products Xe and Cs behaviors in U₃Si₂

Hu¹,

Li²,

Gong³

et al. 2022

J. Phys.: Condens. Matter

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In the past several decades, the U3Si2 has received much attention for the development of accident tolerant fuel in light water reactors because of its superior thermal conductivity and higher uranium density. In this study, density functional theory calculations have been carried out to study the occupation and diffusion behaviors of fission products Xe and Cs in U3Si2. It is revealed that the occupation sites of Xe and Cs depend on the chemical environment, and both of Xe and Cs are favorable to substitute for U or Si sites. The diffusions of Xe and Cs in U3Si2 are predicted to be via the vacancy mechanism and both of Xe and Cs form cluster easily. As compared with Cs, the Xe exhibits a smaller solubility, faster diffusion as well as stronger clustering tendency, which may cause larger bubble size for Xe than Cs under the same conditions in U3Si2. The differences in the diffusion behaviors between Xe and Cs mainly result from their different valence electronic configurations and different atomic radii.

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Section: Computational Detailsmentioning

confidence: 99%

First-principles study of fission products Xe and Cs behaviors in U₃Si₂

Hu¹,

Li²,

Gong³

et al. 2022

J. Phys.: Condens. Matter

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“…The respective solution energies for FPs occupying vacancy (E v s ) and interstitial sites (E i s ) are expressed as [30,[46][47][48][49]]…”

Section: Occupation Sites For Xe and Cs In U 3 Simentioning

confidence: 99%

“…The chemical potentials of Xe and Cs are −0.17 and −0.03 eV, respectively. Considering the experimental conditions such as temperature, pressure and concentration of elements [52], the chemical potentials of elements U and Si are evaluated in two limiting cases: the U-rich condition and the Si-rich condition [48]. Under U-rich condition, the chemical potential of [53][54][55].…”

Section: Vacmentioning

confidence: 99%

First-principles study of the stability and migration of Xe and Cs in U₃Si

Jin¹,

Hu²,

Qiu³

et al. 2022

J. Phys.: Condens. Matter

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In the past several years, the U3Si has been suggested as an alternative nuclear fuel for light water reactors due to its high uranium density and outstanding thermal conductivity. In order to gain fundamental insights into the behavior of fission products in U3Si, the trapping and migration behaviors of the fission products Xe and Cs in U3Si are investigated using density functional theory calculations in this work. Under U-rich and Si-rich conditions, both the Xe and Cs atoms prefer to substitute for Si and U atoms, respectively. Besides, both Xe and Cs tend to migrate through the vacancy-mechanism. It is noticeable that Xe diffuses faster and forms Xe bubbles more easily than Cs, which is mainly caused by the weaker interaction between Xe and its surrounding atoms.

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“…Then, to achieve high accuracy, these three surface models are optimized with a cutoff energy of 500 eV and the final configuration (see Figure 1) is used for the investigation of molecular and atomic hydrogen desorption. The randomization method described above has been used in the literature [33,48].…”

Section: Computational Detailsmentioning

confidence: 99%

A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface

Zhang

Xiao

et al. 2021

Metals

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The desorption behaviors of hydrogen from high entropy alloy TiZrVMoNb hydride surface have been investigated using the density functional theory. The (110) surface has been determined to be the most preferable surface for hydrogen desorption from TiZrVMoNb hydride. Due to the high lattice distortion and heterogeneous chemical environment in HEA hydride, hydrogen desorption from the HEA hydride surface is found to be complex. A comparison of molecular and atomic hydrogen desorption reveals that hydrogen prefers to desorb in atomic states from TiZrVMoNb hydride (110) surface rather than molecular states during the hydrogen desorption process. To combine as H2 molecules, the hydrogen atoms need to overcome attractive interaction from TiZrVMoNb hydride (110) surface. These results suggest that the hydrogen desorption on TiZrVMoNb hydride (110) surface is a chemical process. The presented results provide fundamental insights into the underlying mechanism for hydrogen desorption from HEA hydride surface and may open up more possibilities for designing HEAs with excellent hydrogen desorption ability.

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Theoretical Combined Experimental Study of Unique He Behaviors in High-Entropy Alloys

Cited by 16 publications

References 46 publications

First-principles study of fission products Xe and Cs behaviors in U₃Si₂

First-principles study of fission products Xe and Cs behaviors in U₃Si₂

First-principles study of the stability and migration of Xe and Cs in U₃Si

A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface

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Theoretical Combined Experimental Study of Unique He Behaviors in High-Entropy Alloys

Cited by 16 publications

References 46 publications

First-principles study of fission products Xe and Cs behaviors in U3Si2

First-principles study of fission products Xe and Cs behaviors in U3Si2

First-principles study of the stability and migration of Xe and Cs in U3Si

A First-Principles Study of Hydrogen Desorption from High Entropy Alloy TiZrVMoNb Hydride Surface

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First-principles study of fission products Xe and Cs behaviors in U₃Si₂

First-principles study of fission products Xe and Cs behaviors in U₃Si₂

First-principles study of the stability and migration of Xe and Cs in U₃Si