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Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle
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Swinburne, Thomas and Kermode, James R. (2017) Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle. Physical Review B (Condensed Matter and Materials Physics), 96 . 144102. ISSN 1098-0121.
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Official URL: https://link.aps.org/doi/10.1103/PhysRevB.96.14410...
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: | Journal Article | ||||||||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Crystals -- Defects -- Mathematical models, Grain boundaries, Dislocations in crystals | ||||||||||||||||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||||||||||||||
Publisher: | American Physical Society | ||||||||||||||||||
ISSN: | 1098-0121 | ||||||||||||||||||
Official Date: | 4 October 2017 | ||||||||||||||||||
Dates: |
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Volume: | 96 | ||||||||||||||||||
Article Number: | 144102 | ||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||||||||||||||
Date of first compliant deposit: | 5 October 2017 | ||||||||||||||||||
Date of first compliant Open Access: | 5 October 2017 | ||||||||||||||||||
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