High-throughput first-principles investigation on grain boundary segregation of alloying elements in ferritic steel

Yang, Mengmeng; Zhou, Jiaying; Huang, Haijun; Cao, Shuo; Hu, Qing-Miao; Li, Wei; Chen, Qingjun; Qiao, Yanxin; Wang, Hao

doi:10.1016/j.jmrt.2023.08.048

Cited by 6 publications

(1 citation statement)

References 59 publications

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“…So, grain Metals 2024, 14, 454 2 of 16 boundary segregation plays an essential role in the stability of GB [18,19]. The segregation of solute atoms is the result of both physical and chemical energy minimization, which is induced by lattice distortion and atomic bonding, respectively [20]. The high-density dislocation caused by lattice distortion may hinder the grain boundary movement, and the solute may also have a drag effect on the grain boundary movement [21,22].…”

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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