Computational modeling of grain boundary segregation: A review

C Hu, R Dingreville, BL Boyce - Computational Materials Science, 2024 - Elsevier
Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in
nature, with grain boundaries that separate well-defined crystalline regions that influence …

Implication of grain-boundary structure and chemistry on plasticity and failure

G Dehm, J Cairney - MRS Bulletin, 2022 - Springer
Failure processes are often linked to interfaces, their atomistic structure and chemistry.
Therefore, a detailed understanding of failure processes requires knowledge of structural …

Grain boundary structural variations amplify segregation transition and stabilize co-existing spinodal interfacial phases

T Wallis, RD Kamachali - Acta Materialia, 2023 - Elsevier
Grain boundaries (GBs)'s role in determining the functional and mechanical properties of
polycrystalline materials is inscribed in both their structure and chemistry. Upon solute …

Uncovering the softening mechanism and exploring the strengthening strategies in extremely fine nanograined metals: A molecular dynamics study

HR Peng, ZY Jian, CX Liu, LK Huang, YM Ren… - Journal of Materials …, 2022 - Elsevier
The strength of polycrystalline metals increases with decreasing grain size, following the
classical Hall-Petch relationship. However, this relationship fails when softening occurs at …

Atomic-resolution observations of silver segregation in a [111] tilt grain boundary in copper

L Langenohl, T Brink, G Richter, G Dehm… - Physical Review B, 2023 - APS
Alloying a material and hence segregating solutes to grain boundaries is one way to tailor a
material to the demands of its application. Direct observation of solute segregation is …

Materials Design by Constructing Phase Diagrams for Defects

X Zhou, P Mathews, B Berkels, W Delis… - Advanced …, 2024 - Wiley Online Library
Phase transformations and crystallographic defects are two essential tools to drive
innovations in materials. Bulk materials design via tuning chemical compositions is …

[HTML][HTML] Decoupling the electrical resistivity contribution of grain boundaries in dilute Fe-alloyed Cu thin films

H Bishara, L Langenohl, X Zhou, B Gault, JP Best… - Scripta Materialia, 2023 - Elsevier
To study the role of chemical composition on the resistivities of grains and grain boundaries
(GB) for dilute Fe-alloyed Cu thin films, Cu films with grain sizes varying over three orders of …

Multi-element Segregation Strengthening and Doping Softening of S5 (210)[001] Symmetrically Tilted Grain Boundary in Ni-based Bicrystal

H Hu, T Fu, S Wang, C Li, S Weng, D Yin… - International Journal of …, 2024 - Elsevier
Alloying is an economically efficient strategy to improve the thermal and mechanical stability
of materials, which can also be applied to grain boundary (GB) in nanocrystalline materials …

Maximizing the yield stress via synergistic optimization of grain sizes and solute concentrations in extremely fine nanograined metals: A molecular dynamics study

HR Peng, WT Huo, W Zhang, S Zhang, Y Tang… - Materials Today …, 2024 - Elsevier
Molecular dynamics simulations are employed to investigate the grain boundary (GB)-
segregation-induced strengthening and determine the maximal yield stress (MYS) in …

[HTML][HTML] Role of Ag segregation on microscale strengthening and slip transmission in an asymmetric Σ5 copper grain boundary

MK Bhat, PT Sukumar, L Langenohl, JP Best, G Dehm - Acta Materialia, 2023 - Elsevier
Micropillar compression was used to investigate whether Ag segregation to an asymmetric
Σ5 [001] grain boundary will lead to measurable strength differences compared to the pure …