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Understanding creep in TiAl alloys on the nanosecond scale by molecular dynamics simulations
Citation Link: https://doi.org/10.15480/882.4059
Publikationstyp
Journal Article
Publikationsdatum
2021-12-15
Sprache
English
Enthalten in
Volume
212
Article Number
110282
Citation
Materials and Design 212 : 110282 (2021-12-15)
Publisher DOI
Scopus ID
Publisher
Elsevier Science
Molecular dynamics (MD) simulations of creep generally face the problem that the creep most often evolves on time scales hard to capture with MD due to their typically short time step size. Consequently, MD studies of creep often use unrealistically high temperatures and stresses and simplified atomistic models to make creep-like processes happen on computationally accessible time scales. Apparently, this compromises the physical reliability of such studies. To alleviate this problem, we designed an MD model of titanium aluminide (TiAl) with a microstructure matching at least many of the key parameters of experimentally observed microstructures. We applied this MD model with stresses much lower than the ones used in most previous creep studies (well below yield stress) and in the temperature range 0.55TM-0.7TM, with melting temperature TM. Compared to typical previous MD studies, this much more realistic setup produces creep rates more than three orders of magnitude smaller and thus much closer to reality. We identified the driving mechanisms of primary creep on the nanosecond scale that agree very well with recent experimental observations, thus contributing towards the overarching goal of bridging the gap between atomistic creep simulations and continuum-scale creep simulations for engineering applications.
Schlagworte
Atomistic modeling
Creep
Molecular dynamics
Nanocrystalline
Nanomechanics
Poly-colony
TiAl alloys
DDC Class
530: Physik
540: Chemie
600: Technik
620: Ingenieurwissenschaften
Funding Organisations
More Funding Information
The authors gratefully acknowledge the funding of this project within the IDEA framework from Helmholtz-Zentrum Hereon (formerly
Helmholtz-Zentrum Geesthacht), Germany.
Helmholtz-Zentrum Geesthacht), Germany.
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