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http://dx.doi.org/10.18419/opus-12297
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DC Element | Wert | Sprache |
---|---|---|
dc.contributor.author | Forslund, Axel | - |
dc.contributor.author | Zhang, Xi | - |
dc.contributor.author | Grabowski, Blazej | - |
dc.contributor.author | Shapeev, Alexander V. | - |
dc.contributor.author | Ruban, Andrei V. | - |
dc.date.accessioned | 2022-08-22T12:23:45Z | - |
dc.date.available | 2022-08-22T12:23:45Z | - |
dc.date.issued | 2021 | de |
dc.identifier.issn | 2469-9969 | - |
dc.identifier.other | 1815186496 | - |
dc.identifier.uri | http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-123144 | de |
dc.identifier.uri | http://elib.uni-stuttgart.de/handle/11682/12314 | - |
dc.identifier.uri | http://dx.doi.org/10.18419/opus-12297 | - |
dc.description.abstract | The temperature dependence of the surface free energy of the industrially important TiN(001) system has been investigated by means of an extended two-stage upsampled thermodynamic integration using Langevin dynamics (TU-TILD) methodology, to include the fully anharmonic vibrational contribution, as obtained from ab initio molecular dynamics (AIMD). Inclusion of the fully anharmonic behavior is crucial, since the standard low-temperature quasiharmonic approximation exhibits a severe divergence in the surface free energy due to a high-temperature dynamical instability. The anharmonic vibrations compensate for the quasiharmonic divergence and lead to a modest overall temperature effect on the TiN(001) surface free energy, changing it from around 78 meV Å-2 at 0 K to 73 meV Å-2 at 3000 K. The statistical convergence of the molecular dynamics is facilitated by the use of machine-learning potentials, specifically moment tensor potentials, fitted for TiN(001) at finite temperature. The surface free energy obtained directly from the fitted machine-learning potentials is close to that obtained from the full AIMD simulations. | en |
dc.language.iso | en | de |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/865855 | de |
dc.relation.uri | doi:10.1103/PhysRevB.103.195428 | de |
dc.rights | info:eu-repo/semantics/openAccess | de |
dc.subject.ddc | 530 | de |
dc.title | Ab initio simulations of the surface free energy of TiN(001) | en |
dc.type | article | de |
ubs.fakultaet | Chemie | de |
ubs.fakultaet | Fakultätsübergreifend / Sonstige Einrichtung | de |
ubs.institut | Institut für Materialwissenschaft | de |
ubs.institut | Fakultätsübergreifend / Sonstige Einrichtung | de |
ubs.publikation.seiten | 10 | de |
ubs.publikation.source | Physical review, B 103 (2021), 195428 | 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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PhysRevB.103.195428.pdf | 2,78 MB | Adobe PDF | Öffnen/Anzeigen |
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