Effect of grain size on apparent diffusivity in nanocrystal α-iron by atomistic simulation

Mohammadzadeh, Mina; Mohammadzadeh, Roghayeh

doi:10.1016/j.commatsci.2016.12.036

Cited by 15 publications

(4 citation statements)

References 53 publications

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“…Furthermore, the activation energy, 0.474 eV, determined in present study is consistent with the studies of Schreiber et al [35] and Mohammadzadeh et al [28] (see data in table 1 and curves in figure 14). But, the magnitudes of D GBs in present study are higher than those given in the MD study of Mohammadzadeh et al After careful evaluation, the D GBs calculated by Mohammadzadeh et al were only for twin GBs.…”

Section: Atom Motion Along Grain Boundarysupporting

confidence: 92%

“…In the study conducted by Sorensen et al [37], the atomic diffusivity along Cu GB = 5(210) was discovered to follow the Arrhenius law quite accurately over a wide range of temperatures. Furthermore, using MD simulation, Mohammadzadeh et al [28] studied the effects of structure and geometry of GBs on the diffusion kinetics in nanocrystalline Al, in which the influence of GBs misorientation on the diffusion coefficient was investigated. Arrhenius equation for the diffusivity in Al symmetric tilt GBs was obtained as listed in table 1.…”

Section: Introductionmentioning

confidence: 99%

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Effects of temperature and grain size on diffusivity of aluminium: electromigration experiment and molecular dynamic simulation

Cui

Zhang

et al. 2022

J. Phys.: Condens. Matter

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Understanding the atomic diffusion features in metallic material is significant to explain the diffusion-controlled physical processes. In this paper, using electromigration experiments and molecular dynamic (MD) simulations, we investigate the effects of grain size and temperature on the self-diffusion of polycrystalline aluminum (Al). The mass transport due to electromigration are accelerated by increasing temperature and decreasing grain size. Magnitudes of effective diffusivity (Deff) and grain boundary diffusivity (DGBs) are experimentally determined, in which the Deff changes as a function of grain size and temperature, but DGBs is independent of the grain size, only affected by the temperature. Moreover, MD simulations of atomic diffusion in polycrystalline Al demonstrate those observations from experiments. Based on MD results, the Arrhenius equation of DGBs and empirical formula of the thickness of grain boundaries at various temperatures are obtained. In total, Deff and DGBs obtained in the present study agree with literature results, and a comprehensive result of diffusivities related to the grain size is presented.

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Section: Atom Motion Along Grain Boundarysupporting

confidence: 92%

Section: Introductionmentioning

confidence: 99%

Effects of temperature and grain size on diffusivity of aluminium: electromigration experiment and molecular dynamic simulation

Cui

Zhang

et al. 2022

J. Phys.: Condens. Matter

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“…It is investigated that increasing grain size ratio of dislocation glide mechanisms gets higher than GB slip [7]. Since the diffusion of atoms has a high effect on deformation behavior [18][19][20][21], it is presented that the diffusion coefficient is highly increased by prestraining, especially at lower temperatures [22]. Furthermore, it is investigated that high strain rates cause GB shearing to be a more superior deformation mechanism than diffusion-based ones [10,23,24].…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation Study of the Mechanical Properties of Nanocrystalline Body-Centered Cubic Iron

et al. 2020

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In the present work, the mechanical properties of nanocrystalline body-centered cubic (BCC) iron with an average grain size of 10 Å were investigated using molecular dynamics (MD) simulations. The structure has one layer of crystal grains, which means such a model could represent a structure with directional crystallization. A series of uniaxial tensile tests with different strain rates and temperatures was performed until the full rupture of the model. Moreover, tensile tests of the models with a void at the center and shear tests were carried out. In the tensile test simulations, peak stress and average values of flow stress increase with strain rate. However, the strain rate does not affect the elasticity modulus. Due to the presence of void, stress concentrations in structure have been observed, which leads to dislocation pile-up and grain boundary slips at lower strains. Furthermore, the model with the void reaches lower values of peak stresses as well as stress overshoot compared to the no void model. The study results provide a better understanding of the mechanical response of nanocrystalline BCC iron under various loadings.

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“…Therefore, there is an impetus to utilise computer simulation to predict the properties of materials such as UN. In particular, atomistic simulation techniques have proven capable of accurately reproducing experimentally determined properties as well as providing 100 an atomic level insight into processes such as diffusion [33][34][35]. Atomistic simulations fall into two broad categories, electronic structure approaches, such as density functional theory (DFT), and classical molecular dynamics (MD).…”

mentioning

confidence: 99%

Diffusion in hypo-stoichiometric uranium mononitride

Murphy

2021

Progress in Nuclear Energy

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Effect of grain size on apparent diffusivity in nanocrystal α-iron by atomistic simulation

Cited by 15 publications

References 53 publications

Effects of temperature and grain size on diffusivity of aluminium: electromigration experiment and molecular dynamic simulation

Effects of temperature and grain size on diffusivity of aluminium: electromigration experiment and molecular dynamic simulation

Molecular Dynamics Simulation Study of the Mechanical Properties of Nanocrystalline Body-Centered Cubic Iron

Diffusion in hypo-stoichiometric uranium mononitride

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