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Data for Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten : ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism
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Grigorev, Petr, Swinburne, T. D. and Kermode, James R. (2020) Data for Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten : ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism. [Dataset]
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QMMM_H_W_glide.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (5Mb) |
Abstract
The interaction of hydrogen (H) with dislocations in tungsten (W) must be understood in order to model the mechanical response of future plasma-facing materials for fusion applications. Here, hybrid quantum mechanics/molecular mechanics (QM/MM) simulations are employed to study the ⟨111⟩ screw dislocation glide in W in the presence of H, using the virtual work principle to obtain energy barriers for dislocation glide, H segregation, and pipe diffusion. We provide a convincing validation of the QM/MM approach against full DFT energy-based methods. This is possible because the compact core and relatively weak elastic fields of ⟨111⟩ screw dislocations allow them to be contained in periodic DFT supercells. We also show that H segregation stabilizes the split-core structure while leaving the Peierls barrier almost unchanged. Furthermore, we find an energy barrier of less than 0.05 eV for pipe diffusion of H along dislocation cores. Our quantum-accurate calculations provide important reference data for the construction of larger-scale material models.
Item Type: | Dataset | |||||||||||||||||||||
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Subjects: | Q Science > QC Physics T Technology > TA Engineering (General). Civil engineering (General) T Technology > TN Mining engineering. Metallurgy |
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Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | |||||||||||||||||||||
Type of Data: | Experimental data | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Plasma (Ionized gases), Tungsten, Dislocations in metals | |||||||||||||||||||||
Publisher: | University of Warwick, School of Engineering | |||||||||||||||||||||
Official Date: | 25 February 2020 | |||||||||||||||||||||
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Status: | Not Peer Reviewed | |||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||
Media of Output (format): | .py .txt .csv .pdf .pyc .xyz .dat | |||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||
Copyright Holders: | University of Warwick | |||||||||||||||||||||
Description: | --> Software Required |
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Date of first compliant deposit: | 25 February 2020 | |||||||||||||||||||||
Date of first compliant Open Access: | 25 February 2020 | |||||||||||||||||||||
RIOXX Funder/Project Grant: |
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