First-principles study of grain-boundary wetting in Fe-Σ5(013)[100] tilt boundary

Auger, T.; Wang, L. L.; Johnson, Duane D.; Gong, X.

doi:10.1016/j.actamat.2023.119635

Title: First-principles study of grain-boundary wetting in Fe-Σ5(013)[100] tilt boundary

Journal Article · 27 December 2023 · Acta Materialia

DOI: https://doi.org/10.1016/j.actamat.2023.119635 · OSTI ID:2283209

^[1]; Wang, L. L. ^[2];

^[3]; Gong, X. ^[4]

Arts et Métiers Institute of Technology, Paris (France); Centre National de la Recherche Scientifique (CNRS) (France)
Ames Laboratory (AMES), Ames, IA (United States)
Ames Lab., and Iowa State Univ., Ames, IA (United States)
Shenzhen Univ. (China)

Here, we report an ab-initio study of grain-boundary wetting (GBW) in three systems (Fe/Zn, Fe/Pb & Fe/Bi) on a Σ5(013)[100] tilt grain boundary. An energy-based approach is pursued and adapted to the study of liquid-metal/solid-metal interfaces. We provide a sound calculation of the wettability parameter S (i.e., defined as the minimum energy difference between the unbroken initial state and final state with liquid-metal/solid-metal interfaces). Solid/liquid interfaces are modelled by ab-initio molecular dynamics, also allowing a study of structural effects in the liquid phase near the solid interface. We show how surface energies for solid-metal/liquid-metal interfaces need a special treatment for the liquid-metal chemical potential due to the change in crystallinity near the interface. The computation of the wettability criterion for the three systems correctly predicts the GBW trend known experimentally for these systems. The computations are compared with small-scale TEM experiments on GBW of two systems (Fe/Pb and Fe/Bi) and it is shown to provide reasonable results. This approach offers new perspectives in predicting GBW trends across various systems.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: AC02-07CH11358; 52271063; U21B2066

OSTI ID:: 2283209

Report Number(s):: IS-J-11,237

Journal Information:: Acta Materialia, Vol. 265; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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