Leimeroth, Niklas ; Rohrer, Jochen ; Albe, Karsten (2024)
General purpose potential for glassy and crystalline phases of Cu-Zr alloys based on the ACE formalism.
In: Physical Review Materials, 8 (4)
doi: 10.1103/PhysRevMaterials.8.043602
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
A general purpose machine-learning interatomic potential (MLIP) for the Cu-Zr system is presented based on the atomic cluster expansion formalism [R. Drautz, Phys. Rev. B 99, 014104 (2019)]. By using an extensive set of Cu-Zr training data generated withdensity functional theory, this potential describes a wide range of properties of crystalline as well as amorphous phases within the whole compositional range. Therefore, the machine learning interatomic potential (MLIP) can reproduce the experimental phase diagram and amorphous structure with considerably improved accuracy. A massively different short-range order compared to classica interatomic potentials is found in glassy Cu-Zr samples, shedding light on the role of the full icosahedral motif in the material. Tensile tests of B2-CuZr inclusions in an Cu50Zr50 amorphous matrix reveal the occurrence of martensitic phase transformations in this crystal-glass nanocomposite.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Leimeroth, Niklas ; Rohrer, Jochen ; Albe, Karsten |
| Art des Eintrags: | Bibliographie |
| Titel: | General purpose potential for glassy and crystalline phases of Cu-Zr alloys based on the ACE formalism |
| Sprache: | Englisch |
| Publikationsjahr: | 16 April 2024 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Physical Review Materials |
| Jahrgang/Volume einer Zeitschrift: | 8 |
| (Heft-)Nummer: | 4 |
| DOI: | 10.1103/PhysRevMaterials.8.043602 |
| Kurzbeschreibung (Abstract): | A general purpose machine-learning interatomic potential (MLIP) for the Cu-Zr system is presented based on the atomic cluster expansion formalism [R. Drautz, Phys. Rev. B 99, 014104 (2019)]. By using an extensive set of Cu-Zr training data generated withdensity functional theory, this potential describes a wide range of properties of crystalline as well as amorphous phases within the whole compositional range. Therefore, the machine learning interatomic potential (MLIP) can reproduce the experimental phase diagram and amorphous structure with considerably improved accuracy. A massively different short-range order compared to classica interatomic potentials is found in glassy Cu-Zr samples, shedding light on the role of the full icosahedral motif in the material. Tensile tests of B2-CuZr inclusions in an Cu50Zr50 amorphous matrix reveal the occurrence of martensitic phase transformations in this crystal-glass nanocomposite. |
| ID-Nummer: | Artikel-ID: 043602 |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung Zentrale Einrichtungen Zentrale Einrichtungen > Hochschulrechenzentrum (HRZ) |
| TU-Projekte: | DFG|RO4542/4-1|Interatomare Potenti DFG|STU611/5-1|Von interatomaren Po |
| Hinterlegungsdatum: | 27 Mai 2024 06:24 |
| Letzte Änderung: | 27 Mai 2024 11:41 |
| PPN: | 518631079 |
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| Suche nach Titel in: | TUfind oder in Google |
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