Journal Article

FZJ-2021-01634

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Properties of irradiated sodium borosilicate glasses from experiment and atomistic simulations

Sun, M.FZJ* ; Jahn, S. ; Peng, H. ; Zhang, X. ; Wang, T. (Corresponding author) ; Kowalski, P. M. (Corresponding author)FZJ*

2021
Soc. Westerville, Ohio

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Please use a persistent id in citations: http://hdl.handle.net/2128/28178  doi:10.1111/jace.17830

Abstract: With a combination of atomistic modeling and experimental techniques, we have investigated the structural and elastic parameters of sodium borosilicate glasses, including irradiation-induced changes. Both approaches show that the Young's modulus depends linearly on the density of material. The simulated glass density and boron speciation match also the estimates by independent, elemental glass composition-based models, indicating that atomistic simulations could be used in validation of theoretical models and experimental results. This allows us to formulate Young's modulus—density relationships for investigated borosilicate glasses and test the existing empirical model for description of Vickers hardness of these materials. The simulation of irradiation reveals a change of B[4] content under irradiation. By applying a simple defects accumulation procedure, we are able to correctly reproduce the measured critical irradiation dose of ~0.1 dpa and provide reasonable information on density change and stored internal energy. With the obtained agreements between the experimental and simulation results, we obtained superior insights into the atomic-scale structural evolution of irradiated borosilicate glasses.

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Contributing Institute(s):

1. IEK-13 (IEK-13)
2. John von Neumann - Institut für Computing (NIC)

Research Program(s):

1. 122 - Elektrochemische Energiespeicherung (POF4-122) (POF4-122)
2. First-principles modeling of minerals, melts and fluids at high pressures and high temperatures (hpo15_20130501) (hpo15_20130501)

Appears in the scientific report 2021

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; DEAL Wiley ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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