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Data for Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle
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Swinburne, T. D. and Kermode, James R. (2017) Data for Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle. [Dataset]
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Swinburne_Kermode_PRB_Data.tar.gz Available under License Creative Commons Attribution 4.0. Download (37Mb) |
Official URL: https://wrap.warwick.ac.uk/91747/
Abstract
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic nonlocality, a total energy cannot be defined, meaning energy barriers cannot be calculated. We provide a general solution using the principle of virtual work in a modified nudged elastic band algorithm. Our method enables ab initio calculations of the kink formation energy for (100 ⟩ edge dislocations in molybdenum and lattice trapping barriers to brittle fracture in silicon.
Item Type: | Dataset | ||||||||||||||||||
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Subjects: | Q Science > QC Physics | ||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||||||||||||
Type of Data: | Dataset | ||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Crystals -- Defects -- Mathematical models, Grain boundaries, Dislocations in crystals | ||||||||||||||||||
Publisher: | University of Warwick, School of Engineering | ||||||||||||||||||
Official Date: | 15 September 2017 | ||||||||||||||||||
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Status: | Not Peer Reviewed | ||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||
Media of Output (format): | Zip file | ||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||
Copyright Holders: | University of Warwick | ||||||||||||||||||
Description: | Multiple files types in zip file |
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