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Erratum: Size effect in molecular dynamics simulation of nucleation process during solidification of pure metals: investigating modified embedded atom method interatomic potentials (2019 Modelling Simul. Mater. Sci. Eng. 27 085015)

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Published 28 November 2019 • © 2019 IOP Publishing Ltd
, , Citation Avik Mahata and Mohsen Asle Zaeem 2020 Modelling Simul. Mater. Sci. Eng. 28 019601 DOI 10.1088/1361-651X/ab55d4

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This is a correction for 2019 Modelling Simul. Mater. Sci. Eng. 27 085015

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zaeem@mines.edu

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1 Department of Materials Science and Engineering, Missouri University of Science and Technology, Rolla, MO 65409, United States of America

2 Department of Mechanical Engineering, Colorado School of Mines, CO 80401, United States of America

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  1. Received 11 November 2019
  2. Accepted 11 November 2019
  3. Published

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During the production process the quality of the displayed figures underwent a loss of quality. The figures have been reproduced here in higher quality.

Figure 1.

Figure 1. Nucleation during isothermal solidification in different simulation sizes: (a)–(d) Al at 500 K, (e)–(h) Fe at 1100 K, and (i)–(l) Mg at 600 K. The green atoms represent the fcc atoms, blue atoms represents the bcc atoms, and red atoms represent the HCP atoms. This figure only shows the primary crystalline phase, and hcp atoms in Al, ico atoms in Fe, fcc atoms in Mg, and the liquid atoms in all the cases are not shown for better visualization of the nuclei.

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Figure 2.

Figure 2. Formation of the first critical nucleus inside the Mg melt at 600 K isothermal solidification. Inset on top shows the decreasing potential energy with time. The bottom inset shows the critical nucleus inside a simulation box with ∼1 M atoms.

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Figure 3.

Figure 3. Self-diffusion coefficient for different simulation sizes for (a) Al, (b) Fe, and (c) Mg. The errors were calculated using five different simulations for each case.

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Figure 4.

Figure 4. The increasing number of critical nuclei with increasing cell size shown for (a) Al, (b) Fe and (c) Mg at different temperatures.

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Figure 5.

Figure 5. The formation time for the first critical nucleus is calculated for (a) Al and (b) Fe and (c) Mg for different temperatures and system sizes.

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Figure 6.

Figure 6. The maximum nuclei size is shown for (a) Al at 500 K, (b) Fe at 1100 K, (c) Mg at 600 K for different simulation sizes.

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Figure 7.

Figure 7. The change in free energy (−ΔG(x)/kBT) in isothermal solidification of Al (500 K), Fe (1100 K) and Mg (600 K) for different simulation sizes.

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Figure 8.

Figure 8. The nucleation rate for different simulation size is shown for (a) Al at 500 K, (b) Fe at 1100 K, (c) Mg at 600 K.

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10.1088/1361-651X/ab55d4