Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations

Simonnin, Pauline GN; Schreiber, Daniel K.; Uberuaga, Blas P.; Rosso, Kevin M.

doi:10.1016/j.mtcomm.2023.105768

Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations

Journal Article · 10 March 2023 · Materials Today Communications

DOI:https://doi.org/10.1016/j.mtcomm.2023.105768· OSTI ID:1975254

Simonnin, Pauline GN ^[1]; Schreiber, Daniel K. ^[1]; Uberuaga, Blas P. ^[2]; ^[1]

BATTELLE (PACIFIC NW LAB)
LOS ALAMOS NATL LAB

Grain boundary diffusion and metal mobility in alloys control material performance in many applications and yet remain poorly understood at a mechanistic level. With advances in accessible time and length scales for computational molecular simulations, and recent force field developments, we now possess tools to help unravel those mechanisms. Using large-scale molecular dynamics simulations, here we examined vacancy-mediated diffusion processes in Ni-5Cr alloy with low and high-energy grain boundaries. We show that atomic diffusion inside the grain boundary plane is about four times higher than bulk diffusion, at any temperature, and exhibits a typical Arrhenius behavior with a very small energy barrier (0~.8 eV for Cr and 0.7 eV for Ni within 1300-1600 K). Additionally, the fastest diffusing species inverts; Cr diffusion was faster than Ni in the bulk but slower in the grain boundaries. This is attributed to the creation of high cohesive energy clusters of Cr at the grain boundary. Grain boundary migration was also observed to be temperature dependent and appears to be two times higher in the 5% Cr alloy than in pure Ni, highlighting the important role of the alloying element on grain boundary motion.

Research Organization:: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-76RL01830

OSTI ID:: 1975254

Report Number(s):: PNNL-SA-176822

Journal Information:: Materials Today Communications, Vol. 35

Country of Publication:: United States

Language:: English

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