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http://dx.doi.org/10.18419/opus-12297
Autor(en): | Forslund, Axel Zhang, Xi Grabowski, Blazej Shapeev, Alexander V. Ruban, Andrei V. |
Titel: | Ab initio simulations of the surface free energy of TiN(001) |
Erscheinungsdatum: | 2021 |
Dokumentart: | Zeitschriftenartikel |
Seiten: | 10 |
Erschienen in: | Physical review, B 103 (2021), 195428 |
URI: | http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-123144 http://elib.uni-stuttgart.de/handle/11682/12314 http://dx.doi.org/10.18419/opus-12297 |
ISSN: | 2469-9969 |
Zusammenfassung: | 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. |
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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