Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper

Dremov, V. V.; Chirkov, P. V.; Karavaev, A. V.

doi:10.1038/s41598-020-79861-3

Cited by 11 publications

(2 citation statements)

References 43 publications

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“…An alternative method is molecular dynamics (MD) simulation, which can solve the above problems 31 – 34 . Besides, the MD simulations become an effective tool to analyze the mechanical behavior, heat transfer properties with the effects of various defects at the nanoscale 35 – 37 .…”

Section: Introductionmentioning

confidence: 99%

Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes

Pham

Fang

2021

Sci Rep

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Evaluating the effect of porosity and ambient temperature on mechanical characteristics and thermal conductivity is vital for practical application and fundamental material property. Here we report that ambient temperature and porosity greatly influence fracture behavior and material properties. With the existence of the pore, the most significant stresses will be concentrated around the pore position during the uniaxial and biaxial processes, making fracture easier to occur than when tensing the perfect sheet. Ultimate strength and Young’s modulus degrade as porosity increases. The ultimate strength and Young's modulus in the zigzag direction is lower than the armchair one, proving that the borophene membrane has anisotropy characteristics. The deformation behavior of borophene sheets when stretching biaxial is more complicated and rough than that of uniaxial tension. In addition, the results show that the ultimate strength, failure strain, and Young’s modulus degrade with growing temperature. Besides the tensile test, this paper also uses the non-equilibrium molecular dynamics (NEMD) approach to investigate the effects of length size, porosity, and temperature on the thermal conductivity (κ) of borophene membranes. The result points out that κ increases as the length increases. As the ambient temperature increases, κ decreases. Interestingly, the more porosity increases, the more κ decreases. Moreover, the results also show that the borophene membrane is anisotropic in heat transfer.

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Section: Introductionmentioning

confidence: 99%

Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes

Pham

Fang

2021

Sci Rep

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“…Polycrystalline samples with the bcc lattice are prepared through crystallization from a liquid state and subsequent recrystallization at elevated temperatures controlling the resulting polycrystalline structures by the use of various heat treatment regimes (see [10]). At the initial moment the system is set as bcc single crystal.…”

Section: Polycrystalline Cmd Sample Generationmentioning

confidence: 99%

Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences

et al. 2021

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Large-scale classical molecular dynamics (CMD) is utilized to simulate the β→α phase transition in pure titanium. Samples with a metastable polycrystalline bcc structure are prepared using crystallization from liquid state and subsequent recrystallization at elevated temperatures. Controlling the heating-cooling regimes we prepared two different kinds of samples with coarse and fine grain structures. The metastable bcc samples were relaxed at temperatures noticeably lower than the equilibrium β-α transition temperature. During the following cooling of the samples down to room temperature, transitions to the α phase start. With the prepared metastable bcc samples of two kinds we perform the CMD study of the β→α transition under plain shock wave loading and imposed shear deformations. From the CMD simulations we obtain information about the transformation barriers, mechanisms, and kinetics. Results of CMD simulations suggest that grain boundaries hamper the hcp phase growth.

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Unraveling the temperature-dependent plastic deformation mechanisms of polycrystalline Ta implants through numerical analysis of grain boundary dynamics

2022

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Nanostructured tantalum (Ta)-based dental implants have recently attracted significant attention thanks to their superior biocompatibility and bioactivity as compared to their titanium-based counterparts. While the biological and chemical aspects of Ta implants have been widely studied, their mechanical features have been investigated more rarely. Additionally, the mechanical behavior of these implants and, more importantly, their plastic deformation mechanisms are still not fully understood. Accordingly, in the current research, molecular dynamics simulation as a powerful tool for probing the atomic-scale phenomena is utilized to explore the microstructural evolution of pure polycrystalline Ta samples under tensile loading conditions. Various samples with an average grain size of 2–10 nm are systematically examined using various crystal structure analysis tools to determine the underlying deformation mechanisms. The results reveal that for the samples with an average grain size larger than 8 nm, twinning and dislocation slip are the main sources of any plasticity induced within the sample. For finer-grained samples, the activity of grain boundaries—including grain elongation, rotation, migration, and sliding—are the most important mechanisms governing the plastic deformation. Finally, the temperature-dependent Hall–Petch breakdown is thoroughly examined for the nanocrystalline samples via identification of the grain boundary dynamics.

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Molecular dynamics study of the effect of extended ingrain defects on grain growth kinetics in nanocrystalline copper

Cited by 11 publications

References 43 publications

Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes

Understanding porosity and temperature induced variabilities in interface, mechanical characteristics and thermal conductivity of borophene membranes

Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences

Unraveling the temperature-dependent plastic deformation mechanisms of polycrystalline Ta implants through numerical analysis of grain boundary dynamics

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