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Atomistic simulations of carbon effect on kink-pair energetics of bcc iron screw dislocations

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Abstract

The mechanical properties of body-centered cubic metals at low temperatures are strongly influenced by the solute atoms, which could be relatively complex as either hardening or softening effects would be introduced depending on the solute concentration and temperature. One major impact is that solute atoms can affect both kink formation and motion during screw dislocation gliding, which plays an important role in plastic behavior of bcc metals. In this study, atomistic simulations are conducted on the carbon-affected kinking of a screw dislocation in iron using the nudged elastic band method. When kink nucleates alongside a carbon atom, the kink formation energy decreases as the carbon transits to a stronger binding site, and vice versa. When a single kink meets the carbon during propagation, the sideward motion of the kink is impeded. With regard to the different temperatures and solute concentrations, the softening and hardening effects induced by carbon solutes in iron can be explained by the complex atomistic process.

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Acknowledgements

This work was supported by National Magnetic Confinement Fusion Science Program of China under Grant 2013GB109004 and 2014GB117000 and by National Natural Science Foundation of China under Grant 51471092. The authors would like to acknowledge Danny Perez (LANL, New Mexico, USA) and Thomas D. Swinburne (LANL, New Mexico, USA) for technical assistance and helpful discussions. We appreciate Charlotte S. Becquart (ENSCL, Lille, France) for providing us the Fe–C EAM potential.

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Authors and Affiliations

  1. Key Laboratory of Advanced Materials (MOE), School of Material Science and Engineering, Tsinghua University, Beijing, 100084, People’s Republic of China

    Yinan Wang, Xiaoyang Wang, Qiulin Li, Ben Xu & Wei Liu

  2. Joint Laboratory of Nuclear Materials and Service Safety, Graduate School at Shenzhen, Tsinghua University, Shenzhen, 518055, People’s Republic of China

    Qiulin Li

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  1. Yinan Wang
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  2. Xiaoyang Wang
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  3. Qiulin Li
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  4. Ben Xu
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  5. Wei Liu
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Correspondence to Ben Xu or Wei Liu.

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Wang, Y., Wang, X., Li, Q. et al. Atomistic simulations of carbon effect on kink-pair energetics of bcc iron screw dislocations. J Mater Sci 54, 10728–10736 (2019). https://doi.org/10.1007/s10853-019-03564-y

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  • DOI: https://doi.org/10.1007/s10853-019-03564-y

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