Matches in SemOpenAlex for { <https://semopenalex.org/work/W3132251177> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W3132251177 endingPage "102174" @default.
- W3132251177 startingPage "102174" @default.
- W3132251177 abstract "The structure of hydrogen sublattice of the Mg2NiH0.3 phase has been studied by computational methods to overcome some ambiguities of the experimental method. Seven types of possible hydrogen sites (marked as X1 to X7) were found. Models with occupation of X1 or X2+X3 sites were found in the literature. Further analysis of geometry and electronic density of the Mg2Ni compound revealed three additional types of voids X4-X6. Models having from 1 to 3 hydrogen atoms per unit cell were tested. The optimization of some of the models with occupied X2 and X5 sites led to shift of hydrogen atoms into the new type of voids X7. It was revealed that two the most energetically favorable ordered models have two types of tetrahedral sites occupied by hydrogen: X3 ([email protected]) and X7([email protected]). It was suggested that the real structure was a superposition of these models with either two X3 or both X3+X7 voids occupied. The developed structure is close to and has the advantage over one of the models mentioned in the literature, since the trigonal X2 site presented in the literature model is split here into two adjacent tetrahedral X7 sites." @default.
- W3132251177 created "2021-03-01" @default.
- W3132251177 creator A5000574239 @default.
- W3132251177 creator A5061860931 @default.
- W3132251177 creator A5087713621 @default.
- W3132251177 date "2021-06-01" @default.
- W3132251177 modified "2023-10-09" @default.
- W3132251177 title "The investigation of hydrogen sublattice in Mg2NiHx (x = 0.3) hydride by first-principle calculations" @default.
- W3132251177 cites W1593572164 @default.
- W3132251177 cites W1695703141 @default.
- W3132251177 cites W1970188377 @default.
- W3132251177 cites W1974755878 @default.
- W3132251177 cites W1980857046 @default.
- W3132251177 cites W1987379122 @default.
- W3132251177 cites W1996534133 @default.
- W3132251177 cites W2003458552 @default.
- W3132251177 cites W2020040784 @default.
- W3132251177 cites W2021326308 @default.
- W3132251177 cites W2033517843 @default.
- W3132251177 cites W2053294416 @default.
- W3132251177 cites W2061980231 @default.
- W3132251177 cites W2063247454 @default.
- W3132251177 cites W2063579416 @default.
- W3132251177 cites W2085560221 @default.
- W3132251177 cites W2089724424 @default.
- W3132251177 cites W2267595612 @default.
- W3132251177 cites W2529409945 @default.
- W3132251177 cites W2963657244 @default.
- W3132251177 cites W3099188858 @default.
- W3132251177 cites W4298840103 @default.
- W3132251177 doi "https://doi.org/10.1016/j.mtcomm.2021.102174" @default.
- W3132251177 hasPublicationYear "2021" @default.
- W3132251177 type Work @default.
- W3132251177 sameAs 3132251177 @default.
- W3132251177 citedByCount "2" @default.
- W3132251177 countsByYear W31322511772022 @default.
- W3132251177 countsByYear W31322511772023 @default.
- W3132251177 crossrefType "journal-article" @default.
- W3132251177 hasAuthorship W3132251177A5000574239 @default.
- W3132251177 hasAuthorship W3132251177A5061860931 @default.
- W3132251177 hasAuthorship W3132251177A5087713621 @default.
- W3132251177 hasConcept C105239961 @default.
- W3132251177 hasConcept C121332964 @default.
- W3132251177 hasConcept C147597530 @default.
- W3132251177 hasConcept C152365726 @default.
- W3132251177 hasConcept C185592680 @default.
- W3132251177 hasConcept C18903297 @default.
- W3132251177 hasConcept C192562407 @default.
- W3132251177 hasConcept C26873012 @default.
- W3132251177 hasConcept C27753989 @default.
- W3132251177 hasConcept C2777299769 @default.
- W3132251177 hasConcept C2777961443 @default.
- W3132251177 hasConcept C44280652 @default.
- W3132251177 hasConcept C512968161 @default.
- W3132251177 hasConcept C62520636 @default.
- W3132251177 hasConcept C8010536 @default.
- W3132251177 hasConcept C86025842 @default.
- W3132251177 hasConcept C86803240 @default.
- W3132251177 hasConceptScore W3132251177C105239961 @default.
- W3132251177 hasConceptScore W3132251177C121332964 @default.
- W3132251177 hasConceptScore W3132251177C147597530 @default.
- W3132251177 hasConceptScore W3132251177C152365726 @default.
- W3132251177 hasConceptScore W3132251177C185592680 @default.
- W3132251177 hasConceptScore W3132251177C18903297 @default.
- W3132251177 hasConceptScore W3132251177C192562407 @default.
- W3132251177 hasConceptScore W3132251177C26873012 @default.
- W3132251177 hasConceptScore W3132251177C27753989 @default.
- W3132251177 hasConceptScore W3132251177C2777299769 @default.
- W3132251177 hasConceptScore W3132251177C2777961443 @default.
- W3132251177 hasConceptScore W3132251177C44280652 @default.
- W3132251177 hasConceptScore W3132251177C512968161 @default.
- W3132251177 hasConceptScore W3132251177C62520636 @default.
- W3132251177 hasConceptScore W3132251177C8010536 @default.
- W3132251177 hasConceptScore W3132251177C86025842 @default.
- W3132251177 hasConceptScore W3132251177C86803240 @default.
- W3132251177 hasFunder F4320307849 @default.
- W3132251177 hasFunder F4320322511 @default.
- W3132251177 hasLocation W31322511771 @default.
- W3132251177 hasOpenAccess W3132251177 @default.
- W3132251177 hasPrimaryLocation W31322511771 @default.
- W3132251177 hasRelatedWork W1977264433 @default.
- W3132251177 hasRelatedWork W1987870972 @default.
- W3132251177 hasRelatedWork W2002583644 @default.
- W3132251177 hasRelatedWork W2025402442 @default.
- W3132251177 hasRelatedWork W2098990162 @default.
- W3132251177 hasRelatedWork W2567351266 @default.
- W3132251177 hasRelatedWork W2993813190 @default.
- W3132251177 hasRelatedWork W3118783749 @default.
- W3132251177 hasRelatedWork W3119989344 @default.
- W3132251177 hasRelatedWork W4308749380 @default.
- W3132251177 hasVolume "27" @default.
- W3132251177 isParatext "false" @default.
- W3132251177 isRetracted "false" @default.
- W3132251177 magId "3132251177" @default.
- W3132251177 workType "article" @default.