不同条件下纳米晶 <strong><i>α</i>-Zr</strong>蠕变行为的分子动力学模拟

doi:10.11900/0412.1961.2022.00444

金属学报

2024, Vol. 60

Issue (5): 699-712 DOI: 10.11900/0412.1961.2022.00444

研究论文

本期目录 | 过刊浏览

不同条件下纳米晶 α-Zr蠕变行为的分子动力学模拟

孟子凯¹^,², 孟智超¹^,², 高长源³, 郭辉¹^,², 陈汉森³, 陈刘涛³, 徐东生¹^,²(

), 杨锐¹^,²

1 中国科学院金属研究所沈阳 110016
2 中国科学技术大学材料科学与工程学院沈阳 110016
3 中广核研究院有限公司深圳 518031

Molecular Dynamics Simulation of Creep Mechanism in Nanocrystalline α-Zirconium Under Various Conditions

MENG Zikai¹^,², MENG Zhichao¹^,², GAO Changyuan³, GUO Hui¹^,², CHEN Hansen³, CHEN Liutao³, XU Dongsheng¹^,²(

), YANG Rui¹^,²

1 Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
2 School of Materials Science and Engineering, University of Science and Technology of China, Shenyang 110016, China
3 China Nuclear Power Technology Research Institute Co. Ltd., Shenzhen 518031, China

引用本文:

孟子凯, 孟智超, 高长源, 郭辉, 陈汉森, 陈刘涛, 徐东生, 杨锐. 不同条件下纳米晶 α-Zr蠕变行为的分子动力学模拟[J]. 金属学报, 2024, 60(5): 699-712.
Zikai MENG, Zhichao MENG, Changyuan GAO, Hui GUO, Hansen CHEN, Liutao CHEN, Dongsheng XU, Rui YANG. Molecular Dynamics Simulation of Creep Mechanism in Nanocrystalline α-Zirconium Under Various Conditions[J]. Acta Metall Sin, 2024, 60(5): 699-712.

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摘要:

为理解锆合金在核反应堆中的辐照损伤及蠕变的微观电子机制，本工作利用分子动力学方法对α-Zr纳米晶在高温、辐照等不同条件下的拉伸蠕变过程进行了模拟。结果表明：温度、应力、辐照和晶粒尺寸会影响纳米晶α-Zr的蠕变行为，升高温度、增大应力和细化晶粒均会促进蠕变过程的进行。蠕变后体系的微观组织发生显著变化，部分晶粒随蠕变的变形过程而长大，另一些晶粒则逐渐缩小甚至消失。变形过程中晶格畸变逐渐向晶粒内部传递，使体系内原有的有序hcp结构受到影响而有序度降低。模拟结果分析发现，晶界迁移是纳米晶α-Zr在稳态蠕变过程中的主要变形机制，升高温度和增大应力水平会使晶界宽化，并促进组织演变。模拟不同能量粒子辐照后，体系中产生大量点缺陷，其扩散对蠕变有一定贡献，且这些缺陷最终汇集于晶界处，可提高晶界可动性。增大辐照能量可加大产生辐照缺陷的数量和尺寸，对蠕变过程起到更大的促进作用。

关键词 ：纳米晶, α-Zr, 分子动力学, 结构演化, 蠕变机制

Abstract：

Zirconium alloys have been widely used because of their good mechanical properties, corrosion resistance, and suitable neutron absorption cross section. However, with the development of engineering technology, the requirements on the service performance, safety, and microstructure stability of zirconium structural materials are increasingly high. Creep refers to the phenomenon where the strain of the material increases with time under the action of stress lower than the yield strength, which will lead to the deformation of the structural material and eventually its failure. It is also an important problem faced by zirconium cladding materials in nuclear reactors. Nanocrystalline zirconium is a strengthening and toughening method, which may also improve other properties of nuclear materials. However, there are very few investigations on the microscopic creep mechanism in the atomic scale of nanocrystalline zirconium. Improving the creep resistance of zirconium materials plays an important role in the safety of components. Therefore, studying the creep behavior of nanocrystalline zirconium and its atomic mechanism is conducive to its better application in industries. In this study, the tensile creep behavior of nanocrystalline α-Zr under different conditions was investigated via molecular dynamics simulation. The main influencing factors of the creep process were analyzed and the influence of polycrystalline structure evolution and deformation mechanism during the steady-state creep process was studied. The effect of irradiation on the creep process was preliminarily explored. Results showed that temperature, stress, irradiation, and grain size affect the creep behavior of nanocrystalline α-Zr. Increasing the temperature and stress level and refining the grains can promote the creep process. The microstructure of the system changed significantly after the creep. Some grains grew up with the creep deformation process, while others gradually shrank, or even disappeared. During deformation, the lattice distortion gradually propagated from the grain boundary to the grains, partly reducing the degree of the hcp order. Simulation results showed that grain boundary migration is the main deformation mechanism of nanocrystalline α-Zr during steady-state creep. Increasing the temperature and stress level will thicken the grain boundary and promote the microstructure evolution. After the cascade collision due to neutrons of different energy levels, a large number of point defects were produced in the system and their diffusion contributed to the creep; these defects were finally collected at the grain boundary, improving the grain boundary mobility. Increasing the irradiation energy can increase the number and size of irradiation defects, promoting the creep process of the nanocrystalline system.

Key words： nanocrystalline α-Zr molecular dynamics structural evolution creep mechanism

收稿日期: 2022-09-09

ZTFLH:

TG146.4

基金资助:国家重点研发计划项目(2021YFB3702604);中国科学院网信专项项目(CAS-WX2021PY-0103)

通讯作者: 徐东生，dsxu@imr.ac.cn，主要从事钛合金结构材料计算设计研究

Corresponding author: XU Dongsheng, professor, Tel: (024)23971946, E-mail: dsxu@imr.ac.cn

作者简介: 孟子凯，男，1997年生，硕士

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https://www.ams.org.cn/CN/10.11900/0412.1961.2022.00444 或 https://www.ams.org.cn/CN/Y2024/V60/I5/699

表1 初始模型的晶粒数量及晶粒尺寸

图1 各模型的拉伸应力-应变曲线

图2 拉伸蠕变模拟示意图

图3 不同温度-晶粒尺寸-应力模拟体系的应变-时间曲线

图4 不同温度-M3-5 GPa模拟体系在蠕变终态时的径向分布函数

图5 不同温度-M3-5 GPa模拟体系在蠕变终态(300 ps)时的原子快照

图6 773 K-M3-5 GPa体系在蠕变过程中不同时刻的晶体结构

图7 773 K下，M3-不同应力体系及不同晶粒尺寸-5 GPa体系在蠕变前后的晶界原子含量变化

图8 不同温度-晶粒尺寸-应力模拟体系的位错密度变化曲线

图9 573 K-M4-5 GPa体系在蠕变过程中不同时刻的位错结构

图10 773 K-M3-不同应力体系在蠕变始末状态时的原子快照

图11 不同温度-M4-5 GPa体系在蠕变始末状态时的原子快照

图12 573 K-M4-5 GPa体系在蠕变过程中的组织演化及晶界附近原子位移分析

图13 不同蠕变条件下M3模拟体系中最大尺寸晶粒的体积增长率

图14 M4体系在受到不同能量的初级碰撞原子(PKA)级联碰撞后的原子快照

图15 PKA能量对不同体系蠕变的影响

图16 不同温度-M4-5 GPa-PKA能量的级联体系在蠕变终态(300 ps)时的晶体结构

图17 不同温度-晶粒尺寸-应力-PKA能量的级联体系的均方位移曲线

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