Atomistic simulations of He bubbles in Beryllium
Formation of He bubbles can have a significant effect on the microstructural evolution and properties of irradiated materials. Here, we use atomistic simulations based on machine learning potentials to investigate the fundamental behavior of He bubbles in Be, with a specific focus on the shape, stab...
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| Published in: | Journal of nuclear materials Vol. 576; p. 154249 |
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| Main Authors: | , , , , , |
| Format: | Journal Article |
| Language: | English |
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01-04-2023
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| Abstract | Formation of He bubbles can have a significant effect on the microstructural evolution and properties of irradiated materials. Here, we use atomistic simulations based on machine learning potentials to investigate the fundamental behavior of He bubbles in Be, with a specific focus on the shape, stability, and diffusivity of bubbles. Stability of He bubbles is quantified in terms of formation energies, which are determined as a function of the ratio of He/V. We find that He bubbles become unstable with respect to plastic deformation through punch-out dislocations around the bubble when the He/V ratio is larger than ∼1.25, and the punch-out process induces the change of the regular bubble shape. In general, the bubble shape of He in Be is found to be ellipsoid-like. It is also found that for a fixed He/V ratio, the bubble attracts vacancies to become larger in size. If the bubble size is constant, the bubble attracts additional He atoms until the punch-out reaction occurs. The dominant diffusion mechanism of He bubbles changes from surface diffusion to volume diffusion as the temperature is increased, with a crossover occurring at about 900 K. |
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| AbstractList | Formation of He bubbles can have a significant effect on the microstructural evolution and properties of irradiated materials. In this report, we use atomistic simulations based on machine learning potentials to investigate the fundamental behavior of He bubbles in Be, with a specific focus on the shape, stability, and diffusivity of bubbles. Stability of He bubbles is quantified in terms of formation energies, which are determined as a function of the ratio of He/V. We find that He bubbles become unstable with respect to plastic deformation through punch-out dislocations around the bubble when the He/V ratio is larger than ~1.25, and the punch-out process induces the change of the regular bubble shape. In general, the bubble shape of He in Be is found to be ellipsoid-like. It is also found that for a fixed He/V ratio, the bubble attracts vacancies to become larger in size. If the bubble size is constant, the bubble attracts additional He atoms until the punch-out reaction occurs. The dominant diffusion mechanism of He bubbles changes from surface diffusion to volume diffusion as the temperature is increased, with a crossover occurring at about 900 K. Formation of He bubbles can have a significant effect on the microstructural evolution and properties of irradiated materials. Here, we use atomistic simulations based on machine learning potentials to investigate the fundamental behavior of He bubbles in Be, with a specific focus on the shape, stability, and diffusivity of bubbles. Stability of He bubbles is quantified in terms of formation energies, which are determined as a function of the ratio of He/V. We find that He bubbles become unstable with respect to plastic deformation through punch-out dislocations around the bubble when the He/V ratio is larger than ∼1.25, and the punch-out process induces the change of the regular bubble shape. In general, the bubble shape of He in Be is found to be ellipsoid-like. It is also found that for a fixed He/V ratio, the bubble attracts vacancies to become larger in size. If the bubble size is constant, the bubble attracts additional He atoms until the punch-out reaction occurs. The dominant diffusion mechanism of He bubbles changes from surface diffusion to volume diffusion as the temperature is increased, with a crossover occurring at about 900 K. |
| ArticleNumber | 154249 |
| Author | Morgan, Dane Pronskikh, Vitaly Szlufarska, Izabela Shi, Yeqi Xi, Jianqi Pellemoine, Frederique |
| Author_xml | – sequence: 1 givenname: Jianqi surname: Xi fullname: Xi, Jianqi email: jxi4@wisc.edu organization: Department of Materials Science & Engineering, University of Wisconsin-Madison, Madison, WI 53706, USA – sequence: 2 givenname: Yeqi surname: Shi fullname: Shi, Yeqi organization: Department of Materials Science & Engineering, University of Wisconsin-Madison, Madison, WI 53706, USA – sequence: 3 givenname: Vitaly orcidid: 0000-0002-5181-7497 surname: Pronskikh fullname: Pronskikh, Vitaly organization: Fermi National Accelerator Laboratory, Batavia, IL 60510, USA – sequence: 4 givenname: Frederique surname: Pellemoine fullname: Pellemoine, Frederique organization: Fermi National Accelerator Laboratory, Batavia, IL 60510, USA – sequence: 5 givenname: Dane surname: Morgan fullname: Morgan, Dane organization: Department of Materials Science & Engineering, University of Wisconsin-Madison, Madison, WI 53706, USA – sequence: 6 givenname: Izabela surname: Szlufarska fullname: Szlufarska, Izabela email: szlufarska@wisc.edu organization: Department of Materials Science & Engineering, University of Wisconsin-Madison, Madison, WI 53706, USA |
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| Keywords | He bubble Stability Diffusivity Beryllium |
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| Snippet | Formation of He bubbles can have a significant effect on the microstructural evolution and properties of irradiated materials. Here, we use atomistic... Formation of He bubbles can have a significant effect on the microstructural evolution and properties of irradiated materials. In this report, we use atomistic... |
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| SubjectTerms | Beryllium Diffusivity He bubble NUCLEAR PHYSICS AND RADIATION PHYSICS Stability |
| Title | Atomistic simulations of He bubbles in Beryllium |
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