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http://dx.doi.org/10.18419/opus-11397
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DC Element | Wert | Sprache |
---|---|---|
dc.contributor.author | Ikeda, Yuji | - |
dc.contributor.author | Lehmann, Tanja S. | - |
dc.contributor.author | Widenmeyer, Marc | - |
dc.contributor.author | Coduri, Mauro | - |
dc.contributor.author | Grabowski, Blazej | - |
dc.contributor.author | Niewa, Rainer | - |
dc.date.accessioned | 2021-04-07T10:29:59Z | - |
dc.date.available | 2021-04-07T10:29:59Z | - |
dc.date.issued | 2021 | de |
dc.identifier.isbn | 0925-8388 | - |
dc.identifier.other | 1817195972 | - |
dc.identifier.uri | http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-114144 | de |
dc.identifier.uri | http://elib.uni-stuttgart.de/handle/11682/11414 | - |
dc.identifier.uri | http://dx.doi.org/10.18419/opus-11397 | - |
dc.description.abstract | The crystal structure and phase stability of Co2N are revisited based on experiments and first-principles calculations. Powder X-ray diffraction (PXRD) measurements and Rietveld refinements clearly confirm that the stable crystal structure of Co2N is an isotype of η-Fe2C and Co2C with the space group Pnnm rather than the closely related ζ-Fe2N with the space group Pbcn. The refined lattice parameters of Co2N in the Pnnm structure are a = 4.6108(1) Å, b = 4.3498(1) Å, c = 2.85592(7) Å, obtained from X-ray diffraction using synchrotron radiation. Furthermore, differential scanning calorimetry (DSC) with subsequent diffraction experiments reveal an endothermal transition to an ε-type order at 398 °C followed by an exothermal decomposition at 446 °C. First-principles density-functional-theory (DFT) calculations including the Hubbard U correction (DFT+U) demonstrate that it is essential for transition metal nitrides to consider strong electron correlation to predict the correct experimental structure and magnetic state. In particular, an effective value of Ueff = 2.75 eV can be utilized to obtain an antiferromagnetic Pnnm phase of Co2N in agreement with experiments. | en |
dc.language.iso | en | de |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/639211 | de |
dc.relation.uri | doi:10.1016/j.jallcom.2020.156341 | de |
dc.rights | info:eu-repo/semantics/openAccess | de |
dc.subject.ddc | 530 | de |
dc.title | Crystal structure and phase stability of Co2N: a combined first-principles and experimental study | en |
dc.type | article | de |
ubs.fakultaet | Chemie | de |
ubs.fakultaet | Fakultätsübergreifend / Sonstige Einrichtung | de |
ubs.institut | Institut für Anorganische Chemie | de |
ubs.institut | Institut für Materialwissenschaft | de |
ubs.institut | Fakultätsübergreifend / Sonstige Einrichtung | de |
ubs.publikation.seiten | 10 | de |
ubs.publikation.source | Journal of alloys and compounds, 854 (2021), 156341 | de |
ubs.publikation.typ | Zeitschriftenartikel | de |
Enthalten in den Sammlungen: | 03 Fakultät Chemie |
Dateien zu dieser Ressource:
Datei | Beschreibung | Größe | Format | |
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1-s2.0-S0925838820327055-main.pdf | 2,27 MB | Adobe PDF | Öffnen/Anzeigen |
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