Matches in SemOpenAlex for { <https://semopenalex.org/work/W2078994520> ?p ?o ?g. }
- W2078994520 endingPage "065004" @default.
- W2078994520 startingPage "065004" @default.
- W2078994520 abstract "Impurities such as hydrogen (H) and helium (He) interact strongly with dislocations in metals. Using a multiscale quantum-mechanics/molecular-mechanics (QM/MM) approach, we have examined the interactions between the impurities (H and He) with dislocations (edge and screw) in α-Fe. The impurity trapping at the dislocation core is examined by calculating the impurity-dislocation binding energy and the impurity solution energy. We find that in general both H and He prefer the tetrahedral sites at the dislocation core, as well as in the bulk; the exceptions are due to deformed structures at the dislocation cores. Both H and He have a greater solution energy and binding energy to the edge dislocation than to the screw dislocation. The impurity pipe diffusion along the dislocation core is investigated using the QM/MM nudged-elastic-band method. We find that the diffusion barrier along the screw dislocation is lower than the bulk value for both H and He impurities. For the edge dislocation, although H has similar diffusion barriers as in the bulk, He has much higher diffusion energy barriers compared with the bulk. Finally we have examined the impurity effect on the dislocation mobility. We find that both H and He can lower the Peierls energy barrier for the screw dislocation significantly. The H enhanced dislocation mobility is consistent with experimental observations." @default.
- W2078994520 created "2016-06-24" @default.
- W2078994520 creator A5005782129 @default.
- W2078994520 creator A5088993170 @default.
- W2078994520 date "2011-07-15" @default.
- W2078994520 modified "2023-10-18" @default.
- W2078994520 title "QM/MM study of dislocation—hydrogen/helium interactions in α-Fe" @default.
- W2078994520 cites W1967172478 @default.
- W2078994520 cites W1967992265 @default.
- W2078994520 cites W1970127494 @default.
- W2078994520 cites W1976327664 @default.
- W2078994520 cites W1976335803 @default.
- W2078994520 cites W1979384588 @default.
- W2078994520 cites W1981368803 @default.
- W2078994520 cites W1982240784 @default.
- W2078994520 cites W1987051281 @default.
- W2078994520 cites W1988014010 @default.
- W2078994520 cites W1989579887 @default.
- W2078994520 cites W1994213727 @default.
- W2078994520 cites W1994478560 @default.
- W2078994520 cites W2001309119 @default.
- W2078994520 cites W2002099357 @default.
- W2078994520 cites W2013914719 @default.
- W2078994520 cites W2016217247 @default.
- W2078994520 cites W2016396752 @default.
- W2078994520 cites W2021615228 @default.
- W2078994520 cites W2024286513 @default.
- W2078994520 cites W2025848957 @default.
- W2078994520 cites W2027949852 @default.
- W2078994520 cites W2035266068 @default.
- W2078994520 cites W2037253498 @default.
- W2078994520 cites W2037271779 @default.
- W2078994520 cites W2041301499 @default.
- W2078994520 cites W2051215537 @default.
- W2078994520 cites W2051650790 @default.
- W2078994520 cites W2056307087 @default.
- W2078994520 cites W2057351637 @default.
- W2078994520 cites W2057801653 @default.
- W2078994520 cites W2059140590 @default.
- W2078994520 cites W2059246654 @default.
- W2078994520 cites W2060637360 @default.
- W2078994520 cites W2066347356 @default.
- W2078994520 cites W2067984832 @default.
- W2078994520 cites W2074107887 @default.
- W2078994520 cites W2074823013 @default.
- W2078994520 cites W2080191528 @default.
- W2078994520 cites W2087698390 @default.
- W2078994520 cites W2095423098 @default.
- W2078994520 cites W2095598210 @default.
- W2078994520 cites W2096428456 @default.
- W2078994520 cites W2114258860 @default.
- W2078994520 cites W2122427541 @default.
- W2078994520 cites W2146059127 @default.
- W2078994520 cites W2161119496 @default.
- W2078994520 cites W911145819 @default.
- W2078994520 doi "https://doi.org/10.1088/0965-0393/19/6/065004" @default.
- W2078994520 hasPublicationYear "2011" @default.
- W2078994520 type Work @default.
- W2078994520 sameAs 2078994520 @default.
- W2078994520 citedByCount "65" @default.
- W2078994520 countsByYear W20789945202013 @default.
- W2078994520 countsByYear W20789945202014 @default.
- W2078994520 countsByYear W20789945202015 @default.
- W2078994520 countsByYear W20789945202016 @default.
- W2078994520 countsByYear W20789945202017 @default.
- W2078994520 countsByYear W20789945202018 @default.
- W2078994520 countsByYear W20789945202019 @default.
- W2078994520 countsByYear W20789945202020 @default.
- W2078994520 countsByYear W20789945202021 @default.
- W2078994520 countsByYear W20789945202022 @default.
- W2078994520 countsByYear W20789945202023 @default.
- W2078994520 crossrefType "journal-article" @default.
- W2078994520 hasAuthorship W2078994520A5005782129 @default.
- W2078994520 hasAuthorship W2078994520A5088993170 @default.
- W2078994520 hasConcept C121332964 @default.
- W2078994520 hasConcept C159122135 @default.
- W2078994520 hasConcept C159985019 @default.
- W2078994520 hasConcept C178790620 @default.
- W2078994520 hasConcept C184779094 @default.
- W2078994520 hasConcept C185592680 @default.
- W2078994520 hasConcept C192562407 @default.
- W2078994520 hasConcept C26873012 @default.
- W2078994520 hasConcept C512968161 @default.
- W2078994520 hasConcept C546029482 @default.
- W2078994520 hasConcept C69357855 @default.
- W2078994520 hasConcept C71987851 @default.
- W2078994520 hasConcept C8010536 @default.
- W2078994520 hasConcept C81764414 @default.
- W2078994520 hasConcept C83822299 @default.
- W2078994520 hasConcept C93282013 @default.
- W2078994520 hasConcept C97355855 @default.
- W2078994520 hasConceptScore W2078994520C121332964 @default.
- W2078994520 hasConceptScore W2078994520C159122135 @default.
- W2078994520 hasConceptScore W2078994520C159985019 @default.
- W2078994520 hasConceptScore W2078994520C178790620 @default.
- W2078994520 hasConceptScore W2078994520C184779094 @default.
- W2078994520 hasConceptScore W2078994520C185592680 @default.
- W2078994520 hasConceptScore W2078994520C192562407 @default.