Molecular dynamics simulation of thermal physical properties of molten iron

Yan, Hongjie; Zhuang, Jiacai; Zhou, Panyue; Li, Qing; Zhou, Chenn Q.; Pei, Fei

doi:10.1016/j.ijheatmasstransfer.2017.02.027

Cited by 19 publications

(7 citation statements)

References 25 publications

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“…We also calculate the diffusion coefficient of CoCrFeNiMn through the following equation [18]:D=limt→∞16Ntfalse〈∑i=1Nfalse|ri(t)−ri(0)|2false〉, where N is the number of particles, ri(t) and ri(0) are the initial position and final position of the particle i after the time t . The predicted average diffusion coefficient of CoCrFeNiMn is about 15.0 × 10 −9 m 2 ·s −1 at the temperature of 3000 K, and the diffusion coefficient of Mn is highest among all elements, as shown in Table 1.…”

Section: Resultsmentioning

confidence: 99%

Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy

Hou

et al. 2019

Materials

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Using the molecular dynamics method, the melting character, mechanical properties, microstructures, and strain deformation mechanisms of nanocrystalline CoCrFeNiMn high-entropy alloy are systematically investigated in the present work. The simulation results suggest that the melting point in CoCrFeNiMn high-entropy alloy decreases with the grain size, decreasing from 3.6 to 2.0 nm. The grain size has a significant effect on shear and Young’s modulus compared to bulk modulus. The stress-strain simulation demonstrates that the ultimate tensile strength decreases with the decrease of the grain size, while the plastic deformation increases with the decrease in grain size. While the average grain size decreases to 2.0 nm, the amorphization induced by small grain size reduces plastic deformation. The common neighbor analysis shows that the face-centered cubic (FCC) composition of CoCrFeNiMn decreases gradually with decreasing grain size. For the sample with a grain size of 2.0 nm, the FCC composition is about 19% at a strain of 20%, accompanied by severe amorphization. The inverse Hall-Petch effect is observed for nanocrystalline CoCrFeNiMn high-entropy alloy in the present simulations. The atomic snapshot of CoCrFeNiMn with a grain size of 2.0 nm under the uniaxial strain confirms that the grain shape change, stacking fault formation, and amorphization are important mechanisms of plastic deformation in nanocrystalline high-entropy CoCrFeNiMn.

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Section: Resultsmentioning

confidence: 99%

Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy

Hou

et al. 2019

Materials

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“…While, the behavior is different for pure iron case in which the target temperature is closer to that in the liquid pahse. 8) The exact reason for this phenomenon hasn't been figured out yet. As we know, the validity of each separate potential model to describe the corresponding interatomic interaction had been proved by a large number of inverstigations.…”

Section: Methodsmentioning

confidence: 99%

“…iron suggested that proper adoption and validation of the molecular dynamics modelling tool may enhance the current understanding of the micro-macro behaviors of the molten iron for enhancing product quality. 8) Based on the forgoing comments, the purpose of this paper is to further investigate the effect of carbon on the thermal physical properties including density, viscosity and self-diffusion coefficient of molten iron in a temperature range from 1 500 K to 2 500 K. Comparison between the molecular dynamics modelling results and the experimental data is also to be made to suggest the applicability of such method during steel production.…”

Section: Molecular Dynamics Simulation Of Carbon Effect On the Thermamentioning

confidence: 99%

Molecular Dynamics Simulation of Carbon Effect on the Thermal Physical Properties of the Molten Iron

et al. 2019

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“…The viscosity of iron and steel melt, an important physical property in metallurgical production [1,2], can be used to solve the problems of fluidity and reaction rate in iron and steel making process. In addition, viscosity also has great significance in smelting, transportation and casting processes.…”

Section: Introductionmentioning

confidence: 99%

Review on the Viscosity of Iron-based Melts in Metallurgical Process

et al. 2022

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Low-carbon metallurgy is a critical issue for the world in the 21st century and improving production efficiency is one of the main ways to resolve this problem. Ironbased alloy runs through the whole process of metallurgy, and the viscosity properties of melt is of great significance on the process of reaction, transportation and solidification casting, which is one of the constraints on production efficiency. The research progress of the viscosity of iron-based melt is summarized from the aspects of measurement methods, influencing factors and prediction models in this paper. It is briefly concluded that the oscillating method is the most widely used measurement method of iron-based melts and pointed out that the interaction between the components and the formation of inclusions will have a significant effect on the viscosity of ironbased melts. And the three semi-empirical models derived from the Andrade equation can be applied to the viscosity prediction of molten iron as the pre-revised basic equations with greater precision. Then the direction of iron-based melt viscosity 2 research in the future is prospected at last.

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Molecular dynamics simulation of thermal physical properties of molten iron

Cited by 19 publications

References 25 publications

Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy

Atomic Simulations of Grain Structures and Deformation Behaviors in Nanocrystalline CoCrFeNiMn High-Entropy Alloy

Molecular Dynamics Simulation of Carbon Effect on the Thermal Physical Properties of the Molten Iron

Review on the Viscosity of Iron-based Melts in Metallurgical Process

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