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非共格金属复合界面原子迁移扩散分子动力学模拟

陈新毅 帅美荣 王建梅 李海斌 史靖 邬莹

陈新毅, 帅美荣, 王建梅, 等. 非共格金属复合界面原子迁移扩散分子动力学模拟[J]. 复合材料学报, 2024, 42(0): 1-11.
引用本文: 陈新毅, 帅美荣, 王建梅, 等. 非共格金属复合界面原子迁移扩散分子动力学模拟[J]. 复合材料学报, 2024, 42(0): 1-11.
CHEN Xinyi, SHUAI Meirong, WANG Jianmei, et al. Molecular dynamics simulation of atomic migration and diffusion in composite interface for non-coherent metals[J]. Acta Materiae Compositae Sinica.
Citation: CHEN Xinyi, SHUAI Meirong, WANG Jianmei, et al. Molecular dynamics simulation of atomic migration and diffusion in composite interface for non-coherent metals[J]. Acta Materiae Compositae Sinica.

非共格金属复合界面原子迁移扩散分子动力学模拟

基金项目: 国家自然科学基金资助项目(52175353);山西省重点研发计划项目(202102150401002);太原市关键核心技术攻关“揭榜挂帅”项目(2024 TYJB0114);太原科技大学校级研究生创新项目(SY2023021)
详细信息
    通讯作者:

    帅美荣,博士,教授,研究方向为金属塑性变形理论与技术、复合材料界面科学、激光熔覆先进制造技术以及高性能材料损伤修复 E-mail: 2001041@tyust.edu.cn

  • 中图分类号: TG335

Molecular dynamics simulation of atomic migration and diffusion in composite interface for non-coherent metals

Funds: National Natural Science Foundation of China Funded Projects (52175353); Key Research and Development Program Projects of Shanxi Province (202102150401002); Key core technology research in Taiyuan City, "unveiling the list of commanders" Project (2024 TYJB0114); Research Program for Graduate Students at Taiyuan University of Science and Technology (SY2023021)
  • 摘要: 深入探究不锈钢/碳钢金属界面原子扩散行为以及相变的发生发展规律,对于提升金属间冶金结合质量、实现产品性能调控具有重要意义。本文基于分子动力学材料计算方法,建立COMPASS力场下的不锈钢FCC-Fe和碳钢BCC-Fe晶胞模型;在热压缩高温保温和连续压缩两个阶段分别采用NVT和NPT系综,保温温度1423K,压应力分别为2GPa和4GPa;通过研究界面微观结构、均方位移分布、径向分布函数和界面元素分布模拟非共格金属界面结构演变行为。结果表明,在保温阶段,碳钢侧晶体发生BCC-Fe→FCC-Fe相变,空间群由P1向FM-3M的转变过程为无序长程扩散。在加载200ps弛豫结束时刻,不锈钢与碳钢侧原子相互嵌入,形成统一的面心立方晶体;且随着压力增加,界面结构以最密排的(111)晶面为单位产生大量的滑移和错排,两组元原子能够发生有效的扩散迁移。

     

  • 图  1  晶胞三维模型:(a) FCC-Fe;(b) BCC-Fe

    Figure  1.  Three-dimensional modeling of cell structures: (a) FCC-Fe; (b) BCC-Fe

    图  2  FeCrNi/Fe模型的初始构型:(a)左视图;(b)主视图

    Figure  2.  Initial configuration of FeCrNi/Fe: (a) Left view; (b) Front view

    图  3  高温热压缩工艺及系综示意图:(a)高温热压缩工艺;(b)NVT和NPT系综

    Figure  3.  Schematic diagram of thermal compression process and NVT and NPT systems: (a) Thermal compression process; (b) NVT and NPT systems

    图  4  不同阶段304/Q235界面结构模型:(a) 0 ps;(b) 100 ps;(c) 2 GPa, 200 ps;(d) 4 GPa, 200 ps;(e) 100 ps, 两侧;(f) 2 GPa, 200 ps, 两侧;(g) 4 GPa, 200 ps, 两侧

    Figure  4.  Models of 304/Q235 interface structure in different stages (a) 0 ps (b) 100 ps (c) 2 GPa, 200 ps (d) 4 GPa, 200 ps (e) 100 ps, two sdes (f) 2 GPa, 200 ps, two sdes (g) 4 GPa, 200 ps, two sdes

    图  5  304/Q235界面各原子均方位移曲线图:(a)NVT系综;(b)NPT系综, 2 GPa;(c) NPT系综, 4 GPa

    Figure  5.  MSD of different atoms in 304/Q235 inteface: (a)NVT ensemble; (b)NPT system, 2 GPa; (c)NPT system, 4 GPa

    图  6  NPT系综2 GPa下的304/Q235界面结构演变:(a)150 ps;(b)170 ps;(c)190 ps

    Figure  6.  Interfacial structural evolution of 304/Q235 at 2 GPa in NPT system: (a)150 ps; (b)170 ps; (c)190 ps

    图  7  热压缩实验中各基材厚度的变化

    Figure  7.  Thickness variation of each metal during thermal compression experiments

    图  8  不同阶段径向分布函数:(a)碳钢侧;(b)不锈钢侧;(c)结合界面

    Figure  8.  Radial distribution function in different stages: (a) Side of carbon steel; (b) Side of stainless steel; (c) Interface

    图  9  304/Q235界面元素浓度分布仿真曲线:(a) NPT系综, 2 GPa, 200 ps;(b) NPT系综,4 GPa, 200 ps

    Figure  9.  Simulation curves of elemental concentration distribution in 304/Q235 interface: (a) NPT system, 2 GPa, 200 ps; (b) NPT system, 4 GPa, 200 ps

    图  10  304/Q235界面元素扩散分布实验结果:(a) 20%;(b) 35%;(c) 55%

    Figure  10.  Experiment results of elemental diffusion in 304/Q235 interface: (a) 20%; (b) 35%; (c) 55%

    图  11  1150℃下不同变形量对304/Q235界面元素扩散距离的影响

    Figure  11.  Effect of different deformation degree on the diffusion distance of 304/Q235 interface elements at 1150℃

    表  1  基体晶胞的基本参数

    Table  1.   Basic parameters of the unit cell

    AtomGroup nameLattice constant/nm
    FCC-FeFM-3 Ma=b=c=0.3582
    BCC-FeP1a=b=c=0.2859
    下载: 导出CSV
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  • 收稿日期:  2024-04-28
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