https://doi.org/10.1140/epjp/s13360-023-04668-w
Regular Article
The influence of lead on mechanical properties of BCC and FCC iron from a constructed bond-order potential
1
State Key Laboratory of Powder Metallurgy, Central South University, 410083, Changsha, Hunan, China
2
National Key Laboratory of Science and Technology for High-Strength Structural Materials, Central South University, 410083, Changsha, China
f
315784933@qq.com
g
cpliang@csu.edu.cn
Received:
3
August
2023
Accepted:
7
November
2023
Published online:
6
December
2023
To design and apply liquid Pb as coolant in nuclear reactors, it is important to understand its atomic behaviors with the steel container through molecular dynamics (MD) simulations. A reliable and capable Fe–Pb potential is the key to the MD simulations. In this work, an analytical bond-order potential (BOP) of Fe–Pb has been constructed through the data-fitting of various phases from experiments and first-principles calculations. The newly constructed potential has a better performance in predicting different Fe–Pb phases than the Fe–Pb potentials already published in the literature. Molecular dynamics simulations based on this BOP have been conducted to study the effect of Pb on bulk and grain boundary of BCC and FCC iron. For bulk iron, it is found that of the addition of Pb decreases the elastic constants, elastic moduli, and ductility of BCC Fe more significant than that of FCC Fe. The calculations of two typical tilt symmetrical grain boundaries of Fe and Fe96Pb4 indicate that the appearance of Pb would cause a more considerable brittleness for BCC Fe than that for FCC Fe. The obtained results are in good agreement with similar experimental observations in the literature, which not only provides a strong support to the reliability of newly constructed Fe–Pb potential, but sheds lights on the understanding of mechanical properties of Fe–Pb system.
Dikang Peng and Jinglun Hu have contributed equally.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
