Genetic algorithm assisted multiscale modeling of grain boundary segregation of Al in ZnO and its correlation with nominal dopant concentration

Yadav, Navya; Parker, Stephen C.; Tewari, Abhishek

doi:10.1016/j.jeurceramsoc.2023.09.050

Cited by 1 publication

(1 citation statement)

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“…Previous experimental and simulation studies demonstrate that Cr segregation towards the Ni grain boundaries can modify the thermodynamic and kinetic properties of grain boundaries (GB) in nanocrystalline (NC) Ni-Cr alloy [8][9][10]. Current studies have substantiated that factors, such as GB character and alloy concentration, significantly influence grain size in NC metal materials [11][12][13]. As is known, the crystallographic texture of polycrystalline solids is intrinsically linked to the characteristics of grain boundaries (GBs), which play a pivotal role in defining the material's physical properties [14,15].…”

Section: Introductionmentioning

confidence: 99%

Atomistic Simulation Study of Grain Boundary Segregation and Grain Boundary Migration in Ni-Cr Alloys

Huang,

Xiao,

et al. 2024

Metals

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Using Molecular Dynamics (MD) and Monte Carlo (MC) simulations, we studied the grain boundary (GB) segregation under different temperatures and Cr concentrations in Ni-Cr alloys with two distinct grain-boundary structures, i.e., Σ5(310)[010] and Σ101(200)[100]. Temperature plays a minor influence on Cr segregation for Σ5(310)[010] GB, but Cr segregation rapidly diminishes with elevating temperatures for Σ101(200)[100] GB. We also used the synthetic driving force and corresponding identification methods to investigate the effect of Cr solute segregation on grain boundary stability. All Σ5(310)[010] models have multi-stage grain boundary migration at 800 K. In the first stage, the grain boundary’s slow acceleration time is related to solute concentration. The migration temperature can influence this phenomenon. As temperatures rise, the duration of this slow acceleration phase diminishes. No similar phenomenon was observed in the process of the grain boundary movement of Σ101(200)[100]. The influence of solute concentration on grain boundary migration is complicated. The segregation concentration at the grain boundary cannot be regarded as the only factor affecting the migration of the grain boundary because the Cr atom on the grain boundary does not move with the grain boundary. This work will also discuss the grain boundary migration‘s relationship with lattice distortion and grain boundary atom diffusion. The results and findings of this study provide further insights into the segregation-increase GB stabilization of NC Ni-Cr alloys.

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