Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session S33: Physics at Interfaces
8:00 AM–11:00 AM,
Thursday, March 9, 2023
Room: Room 225
Sponsoring
Unit:
DCMP
Chair: Vasileios Fotopoulos, University College London
Abstract: S33.00010 : Thermodynamic analysis on the effect of H in the formation of vacancy clusters in Cu.
9:48 AM–10:00 AM
Presenter:
Vasileios Fotopoulos
(University College London)
Authors:
Vasileios Fotopoulos
(University College London)
Ricardo Grau-Crespo
(University of Reading)
Alexander Shluger
(University College London)
To efficiently describe the effects of H on the mechanical properties of Cu, large-scale simulations are required. In this work, we combined Density Functional Theory (DFT) with Bond Order potentials (BOP) Molecular Dynamics (MD) simulations. Our MD simulations of polycrystalline Cu under tensile strain demonstrated that grain boundaries and triple junctions aggregate high stresses which they release via the emission of twin dislocations. Dislocation analysis showed that the presence of H facilitates the formation of Shockley dislocations close to the grain boundary region, leading to a reduction of the yield strength of the crystal. Using statistical mechanics the equilibrium concentration of vacancy clusters in pure Cu was determined. We determine the synergy effect between H atoms and Cu vacancies. H concentration for up to 100 bar partial pressure values and temperatures close to the melting point of Cu was found to be orders of magnitude lower than the estimated concentration of vacancies. Due to this low H concentration, the synergy effect between H atoms and Cu vacancies was found to be negligible. This synergy effect was significant only for hydrogen partial pressures of 1 GPa or above. Thus, under such conditions, H presence in the grain boundaries is expected to increase locally the concentration of vacancies and facilitate the growth of larger vacancy clusters.
References
[1] Wu, Z. et al. 2008. Microelectronics Reliability, 48(4), pp.578-583.
[2] Zarnas, P.D. et al. 2021. International Journal of Solids and Structures, 213, pp.103-110.
[3] Djukic, M.B. et al. 2019. Engineering Fracture Mechanics, 216, p.106528.
[4] Barrera, O. et al. 2018. Journal of materials science, 53(9), pp.6251-6290.
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