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Effects of tensile temperatures on phase transformations in zirconium by molecular dynamics simulations

分子动力学模拟拉伸温度对锆相变的影响

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Abstract

The effects of tensile temperatures ranging from 100 K to 900 K on the phase transition of hexagonal close-packed (HCP) zirconium were investigated by molecular dynamics simulations, which were combined with experimental observation under high resolution transmission electron microscopy. The results show that externally applied loading first induced the HCP to body-centered cubic (BCC) phase transition in the Pitsch-Schrader (PS) orientation relationship (OR). Then, the face-centered cubic (FCC) structure transformed from the BCC phase in the Bain path. However, the HCP-to-BCC transition was incomplete at 100 K and 300 K, resulting in a prismatic-type OR between the FCC and original HCP phase. Additionally, at the temperature ranging from 100 K to 600 K, the inverse BCC-to-HCP transition occurred locally following other variants of the PS OR, resulting in a basal-type relation between the newly generated HCP and FCC phases. A higher tensile temperature promoted the amount of FCC phase transforming into the BCC phase when the strain exceeded 45%. Besides, the crystal stretched at lower temperatures exhibits relatively higher strength but by the compromise of plasticity. This study reveals the deformation mechanisms in HCP-Zr at different temperatures, which may provide a better understanding of the deformation mechanism of zirconium alloys under different application environments.

摘要

本文采用分子动力学模拟方法研究了不同拉伸温度(100~900 K)对密排六方结构(HCP)的锆单晶 相变的影响,并将模拟结果与实验观察中高分辨率透射电子显微图片相结合。结果表明:外加载荷会 诱发沿Pitsch-Schrader(PS)的位向关系(OR)的HCP 到体心立方结构(BCC)的相变,随后,BCC 相沿贝 茵路径(Bain path)转化为FCC 相。在100 K 和300 K 温度下,HCP-BCC 的相变不完全,导致FCC 和 原始HCP 相之间呈柱面型关系;当温度在100~600 K 时,会发生局部的BCC-HCP 逆相变,其位向关 系符合PS 关系的其他变体形式,从而导致新生成的HCP 和FCC 相呈基面型关系。当应变高于45% 时,较高的拉伸温度能够促进FCC 相向BCC 相的转变。另外,在较低的拉伸温度下,晶体表现出较 高的强度但塑性有所降低。本研究揭示了HCP-Zr 在不同温度下的变形机理,为进一步了解锆合金在 不同应用环境下的变形规律提供了依据。

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Acknowledgements

We would like to thank the financial support from Natural Science Foundation of China (51901248, 51828102), Natural Science Foundation of Hunan Province (2018JJ3649) and Project of Innovation-driven Plan in Central South University (2019CX026). The Advanced Research Center of Central South University is sincerely appreciated for TEM technical support.

Funding

Projects(51901248, 51828102) supported by the National Natural Science Foundation of China; Project(2018JJ3649) supported by the Natural Science Foundation of Hunan Province, China; Project(2019CX026) supported by the Innovation-driven Plan in Central South University, China

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  1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083, China

    Ke-ying An  (安克滢), Xiao-qin Ou  (欧小琴), Xing-long An  (安星龙), Hao Zhang  (张灏), Song Ni  (倪颂) & Min Song  (宋旼)

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Contributions

AN Ke-ying performed simulations, analyzed data, and wrote original draft. OU Xiao-qin analyzed data, supervised the writing, review and editing of the paper, administrated the project and funding. AN Xing-long provided the TEM images. ZHANG Hao analyzed simulation data. NI Song administrated the project and funding. SONG Min administrated the project and funding, revised the paper.

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Correspondence to Xiao-qin Ou  (欧小琴).

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AN Ke-ying, OU Xiao-qin, AN Xing-long, ZHANG Hao, NI Song, and SONG Min declare that they have no conflict of interest.

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An, Ky., Ou, Xq., An, Xl. et al. Effects of tensile temperatures on phase transformations in zirconium by molecular dynamics simulations. J. Cent. South Univ. 28, 1932–1945 (2021). https://doi.org/10.1007/s11771-021-4665-2

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