Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session T00: Poster Session III (1pm-4pm PST)
1:00 PM,
Thursday, March 9, 2023
Room: Exhibit Hall (Forum Ballroom)
Sponsoring
Unit:
APS
Abstract: T00.00104 : Molecular dynamics and DFT simulations on the effect of impurities and metallic dopants on the strength of Cu grain boundaries.
Presenter:
Vasileios Fotopoulos
(University College London)
Authors:
Vasileios Fotopoulos
(University College London)
Corey S O'Hern
(Yale University)
Alexander Shluger
(University College London)
To enable large-scale simulations of polycrystalline Cu including millions of atoms, we tested the applicability and accuracy of a range of interatomic potentials (IPs). Different types of potentials were examined to determine the effects of impurities and dopants on the strength of GBs. The results were compared with our DFT calculations to determine the accuracy of the examined potentials. The tested Bond Order (BOP) and Modified Embedded Atom Method (MEAM) potentials were found to accurately reproduce the relaxation effects and segregation energies of metallic dopants, namely Al, Ti, Mg and Fe. All metallic dopants were found to segregate in the center of symmetry of the Sigma5 GBs. All the examined non-metallic impurities were found to segregate as substitutional atoms at the same position where the formation energy of a mono vacancy was the lowest. The reason for such a preference was attributed to the ability of impurities to attract negative charges in these sites. Also, the presence of impurities like H was found to reduce the work of separation of the examined GBs. The presence of Ti was found to increase the work of separation and the yield strength of the crystal. Also, Al was found to reduce the relaxation effects introduced due to the presence of H. These results indicate that the doping of Cu with Al or Ti could potentially reduce the degradation effects due to hydrogen embrittlement.
References
[1] Huang, Z. et al. 2019. Acta Materialia, 166, pp.113-125.
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