Matches in SemOpenAlex for { <https://semopenalex.org/work/W4376167169> ?p ?o ?g. }
Showing items 1 to 73 of
73
with 100 items per page.
- W4376167169 abstract "We propose an efficient and general strategy of metadynamics (MetaD) for investigating interstitial diffusion in a crystal by exploiting crystallographic symmetry. Assuming complete ignorance of the diffusion phenomenon of interest, the three-dimensional coordinates of the interstitial atom with the periodic boundaries are chosen as the collective variables (CVs). Multiple potential hills are simultaneously deposited at all crystallographically-equivalent positions on the free energy surface (FES) defined in the CV space. As a result, the proposed multi-hill strategy highly accelerates atomic jumps in comparison with the single-hill strategy in the conventional MetaD. The key features are that the FES estimated from the final bias potential is exactly satisfied with the symmetry of the host crystal and that all elementary processes of interstitial diffusion are obtained by the single MetaD simulation without any prior knowledge on the diffusion mechanism. The high efficiency and efficacy of the multi-hill strategy are demonstrated, taking the proton diffusion in barium zirconate with the cubic perovskite structure as a model case." @default.
- W4376167169 created "2023-05-12" @default.
- W4376167169 creator A5061260659 @default.
- W4376167169 date "2023-05-10" @default.
- W4376167169 modified "2023-10-14" @default.
- W4376167169 title "Multi-Hill Strategy in Metadynamics for Interstitial Diffusion in Crystals" @default.
- W4376167169 doi "https://doi.org/10.48550/arxiv.2305.05978" @default.
- W4376167169 hasPublicationYear "2023" @default.
- W4376167169 type Work @default.
- W4376167169 citedByCount "0" @default.
- W4376167169 crossrefType "posted-content" @default.
- W4376167169 hasAuthorship W4376167169A5061260659 @default.
- W4376167169 hasBestOaLocation W43761671691 @default.
- W4376167169 hasConcept C121332964 @default.
- W4376167169 hasConcept C121864883 @default.
- W4376167169 hasConcept C147597530 @default.
- W4376167169 hasConcept C149635348 @default.
- W4376167169 hasConcept C159467904 @default.
- W4376167169 hasConcept C185592680 @default.
- W4376167169 hasConcept C192562407 @default.
- W4376167169 hasConcept C199360897 @default.
- W4376167169 hasConcept C2524010 @default.
- W4376167169 hasConcept C26873012 @default.
- W4376167169 hasConcept C2779886137 @default.
- W4376167169 hasConcept C2781285689 @default.
- W4376167169 hasConcept C33923547 @default.
- W4376167169 hasConcept C41008148 @default.
- W4376167169 hasConcept C41999313 @default.
- W4376167169 hasConcept C54516573 @default.
- W4376167169 hasConcept C58312451 @default.
- W4376167169 hasConcept C59593255 @default.
- W4376167169 hasConcept C62520636 @default.
- W4376167169 hasConcept C62752575 @default.
- W4376167169 hasConcept C69357855 @default.
- W4376167169 hasConcept C97355855 @default.
- W4376167169 hasConceptScore W4376167169C121332964 @default.
- W4376167169 hasConceptScore W4376167169C121864883 @default.
- W4376167169 hasConceptScore W4376167169C147597530 @default.
- W4376167169 hasConceptScore W4376167169C149635348 @default.
- W4376167169 hasConceptScore W4376167169C159467904 @default.
- W4376167169 hasConceptScore W4376167169C185592680 @default.
- W4376167169 hasConceptScore W4376167169C192562407 @default.
- W4376167169 hasConceptScore W4376167169C199360897 @default.
- W4376167169 hasConceptScore W4376167169C2524010 @default.
- W4376167169 hasConceptScore W4376167169C26873012 @default.
- W4376167169 hasConceptScore W4376167169C2779886137 @default.
- W4376167169 hasConceptScore W4376167169C2781285689 @default.
- W4376167169 hasConceptScore W4376167169C33923547 @default.
- W4376167169 hasConceptScore W4376167169C41008148 @default.
- W4376167169 hasConceptScore W4376167169C41999313 @default.
- W4376167169 hasConceptScore W4376167169C54516573 @default.
- W4376167169 hasConceptScore W4376167169C58312451 @default.
- W4376167169 hasConceptScore W4376167169C59593255 @default.
- W4376167169 hasConceptScore W4376167169C62520636 @default.
- W4376167169 hasConceptScore W4376167169C62752575 @default.
- W4376167169 hasConceptScore W4376167169C69357855 @default.
- W4376167169 hasConceptScore W4376167169C97355855 @default.
- W4376167169 hasLocation W43761671691 @default.
- W4376167169 hasOpenAccess W4376167169 @default.
- W4376167169 hasPrimaryLocation W43761671691 @default.
- W4376167169 hasRelatedWork W1982891232 @default.
- W4376167169 hasRelatedWork W1996684831 @default.
- W4376167169 hasRelatedWork W2093264844 @default.
- W4376167169 hasRelatedWork W2116622671 @default.
- W4376167169 hasRelatedWork W2554077488 @default.
- W4376167169 hasRelatedWork W2604289135 @default.
- W4376167169 hasRelatedWork W2913495149 @default.
- W4376167169 hasRelatedWork W3203814395 @default.
- W4376167169 hasRelatedWork W4223952232 @default.
- W4376167169 hasRelatedWork W2522326436 @default.
- W4376167169 isParatext "false" @default.
- W4376167169 isRetracted "false" @default.
- W4376167169 workType "article" @default.