Şopu, D. ; Yuan, X. ; Spieckermann, F. ; Eckert, J. (2024)
Coupling structural, chemical composition and stress fluctuations with relaxation dynamics in metallic glasses.
In: Acta Materialia, 275
doi: 10.1016/j.actamat.2024.120033
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
Understanding the atomistic mechanisms of relaxation dynamics in metallic glasses remains a longstanding challenge. Here, using microsecond time scale molecular dynamics simulations, three main relaxation stages in metallic glasses are identified. At about 0.6Tg, chemical composition plays a dominant role in the relaxation, manifested by stress accumulation and only minimal variations in structure. As Tg approaches, the confluence of structural heterogeneity and chemical composition leads to the decoupling of relaxation mechanisms. At this temperature, the relaxation results in a structure with a lower energy state and a lower level of stress. In the supercooled liquid regime, an extensive increase in the number of closed-packed icosahedral clusters is responsible for accelerated structural relaxation while their packing frustration leads to the accumulation of intrinsic residual stresses in the glass. The atomistic origin of these dynamic relaxation modes is discussed in terms of structural, chemical composition and stress variations.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2024 |
| Autor(en): | Şopu, D. ; Yuan, X. ; Spieckermann, F. ; Eckert, J. |
| Art des Eintrags: | Bibliographie |
| Titel: | Coupling structural, chemical composition and stress fluctuations with relaxation dynamics in metallic glasses |
| Sprache: | Englisch |
| Publikationsjahr: | 24 Mai 2024 |
| Ort: | Amsterdam |
| Verlag: | Elsevier |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Acta Materialia |
| Jahrgang/Volume einer Zeitschrift: | 275 |
| Kollation: | 7 Seiten |
| DOI: | 10.1016/j.actamat.2024.120033 |
| Kurzbeschreibung (Abstract): | Understanding the atomistic mechanisms of relaxation dynamics in metallic glasses remains a longstanding challenge. Here, using microsecond time scale molecular dynamics simulations, three main relaxation stages in metallic glasses are identified. At about 0.6Tg, chemical composition plays a dominant role in the relaxation, manifested by stress accumulation and only minimal variations in structure. As Tg approaches, the confluence of structural heterogeneity and chemical composition leads to the decoupling of relaxation mechanisms. At this temperature, the relaxation results in a structure with a lower energy state and a lower level of stress. In the supercooled liquid regime, an extensive increase in the number of closed-packed icosahedral clusters is responsible for accelerated structural relaxation while their packing frustration leads to the accumulation of intrinsic residual stresses in the glass. The atomistic origin of these dynamic relaxation modes is discussed in terms of structural, chemical composition and stress variations. |
| Freie Schlagworte: | Metallic glasses, Molecular dynamics simulations, Dynamics relaxation |
| ID-Nummer: | Artikel-ID: 120033 |
| 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|SO1518/1-1|Atomistische Modelli |
| Hinterlegungsdatum: | 17 Jul 2024 08:28 |
| Letzte Änderung: | 17 Jul 2024 08:28 |
| PPN: | 519959906 |
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