Atomic diffusion, segregation, and grain boundary migration in nickel-based alloys from molecular dynamics simulations

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

doi:10.1016/j.mtcomm.2023.105768

Cited by 10 publications

(4 citation statements)

References 93 publications

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“…Then, we simulated the migration of all samples at more temperatures, as shown in Figure 7. For example, at 1200 K, the pure Ni Σ5(310)[010] grain boundary system has a grain boundary mobility of M = 9.39 × 10 −8 m 4 /Js, while grain boundary mobility is 6.10 × 10 −8 m 4 /Js at 800 K. A slightly fast mobility of pure Ni Σ101(200)[100] GB is found, and the grain boundary mobility is 2.43 × 10 −7 m 4 /Js at 800 K and 2.89 × 10 −7 m4/Js at 1200 K. Our results are consistent with the findings of the study of the grain boundary mobility in Ni by Olmsted and Simonnin et al in order of magnitude [14,44]. on the migration path.…”

Section: Effect Of Segregation On Grain Boundary Migrationsupporting

confidence: 92%

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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Section: Effect Of Segregation On Grain Boundary Migrationsupporting

confidence: 92%

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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“…During the equilibrium, the straight GBs become curved and "rough" similar to GB morphology in reality, c.f., Figure 1b,c [38,39]. It is assumed that the GB atoms often diffuse through the interfaces, which leads to reorientation to satisfy the energetically favored status (minimized energy) [40,41]. Regarding the grain shape as cubic, for the 300 K case, the four-grain sizes are, respectively, 25.8, 23.7, 23.6 and 22.0 nm, corresponding to a mean grain size of 23.8 nm.…”

Section: Simulation Methodsmentioning

confidence: 99%

Temperature Effect on the Deformation Behavior in Nanocrystalline Magnesium under Compression: An Atomistic Study

Zhang,

Xu,

et al. 2023

Crystals

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The classic molecular dynamics (MD) simulation approach has been used to investigate the microstructure change in polycrystalline magnesium (Mg) during compressive deformation at various temperatures. At low temperatures, there exists a competition between the sliding of Shockley partial dislocation (SPD) and perfect <a> dislocation. Abundant dislocation behaviors such as dislocation bundle and double cross slipping are observed. With a temperature increase, the dislocation sliding is hindered by the newly formed grain boundaries (GBs). The grain reorientation should be the compensatory mechanism for plastic deformation at high temperatures. Furthermore, dynamic recrystallization (DRX) is found at the highest temperature investigated. For all the temperature cases studied, twinning is unsensitive against applied compressive stress. The results of this work may help to understand the temperature effect on the mechanism in polycrystalline Mg under compressive deformation.

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“…The atom diffusion process is a significant factor in the analysis of the atom precipitation mechanism, and thus, the diffusion coefficient of Fe atoms in the system needs to be calculated [38][39][40]. During the MD simulation of the alloy system, the diffusion coefficient of atoms is typically calculated by measuring the mean square displacement (MSD) [41,42] of atoms.…”

Section: Structural Changes In the Cu95fe5 Alloy System During Coolingmentioning

confidence: 99%

Molecular Dynamics Research on Fe Precipitation Behavior of Cu95Fe5 Alloys during Rapid Cooling

Wang,

Gao,

Lai

et al. 2024

Metals

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To investigate structural changes, the Cu95Fe5 alloy system was subjected to cooling rates of 1 × 1013 K/s, 2 × 1012 K/s, 2 × 1011 K/s, and 2 × 1010 K/s using the molecular dynamics simulation method. The results revealed that decreasing the cooling rate caused an increase in the phase transition temperature. Further, the structure of the alloy system exhibited a tendency towards increased stability following cooling at lower cooling rates. The Fe precipitation behavior of the Cu95Fe5 alloys during cooling at the rate of 2 × 1010 K/s was further explored, with the results suggesting that the formation and growth of the Fe cluster is a continuous process governed by the nucleation and growth mechanism. The size and number of Fe clusters formed at different stages were found to be affected by three factors, namely, the interaction force between the Fe atoms, the diffusion ability of the Fe atoms, and the interfacial energy between the Fe cluster and Cu matrix. When the alloy temperature exceeded 1400 K, the accumulation of the Fe atoms was facilitated by their strong interaction. However, the high temperatures and the large diffusion coefficient of the Fe atoms acted as inhibitors to the growth of Fe clusters, despite the intense thermal activities. As the temperature was reduced from 1400 K to 1050 K, the Fe atoms moved with a reduced intensity in a narrower area, and both the number of Fe atoms in the largest cluster and the number of clusters increased due to the action of the interaction force between the Fe atoms. Upon lowering the temperature from 1050 K to 887 K, the size of the largest Fe cluster increased rapidly, while the number of clusters decreased gradually. The growth of the largest Fe cluster could be partly attributed to the diffusion of single Fe atoms into the cluster under the action of the interaction force between the Fe atoms, in addition to the gathering and combination of multiple clusters. When the temperature was lowered from 967 K to 887 K, the diffusion coefficient of the Fe atoms approached 0, indicating that the non-diffusive local structure rearrangements of atoms dominated in the system structure change process. The interface energy governed the combination of the Fe clusters in this stage. At a temperature below 887 K, the alloy crystallized, the activities of the Fe atoms were reduced due to a low temperature, and the movement range of the Fe atoms was small at a fast cooling rate. As such, both the size and number of Fe clusters showed no obvious changes.

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Atomic diffusion, segregation, and grain boundary migration in nickel-based alloys from molecular dynamics simulations

Cited by 10 publications

References 93 publications

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

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

Temperature Effect on the Deformation Behavior in Nanocrystalline Magnesium under Compression: An Atomistic Study

Molecular Dynamics Research on Fe Precipitation Behavior of Cu95Fe5 Alloys during Rapid Cooling

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