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Ni/SiC纳米复合材料的力学性能和变形行为的分子动力学模拟

马小强 杨坤杰 陈会涛 钟国鑫 刘建利 蒋子仪

马小强, 杨坤杰, 陈会涛, 等. Ni/SiC纳米复合材料的力学性能和变形行为的分子动力学模拟[J]. 复合材料学报, 2024, 42(0): 1-15.
引用本文: 马小强, 杨坤杰, 陈会涛, 等. Ni/SiC纳米复合材料的力学性能和变形行为的分子动力学模拟[J]. 复合材料学报, 2024, 42(0): 1-15.
MA Xiaoqiang, YANG Kunjie, CHEN Huitao, et al. Investigating the mechanical properties and deformation behavior of Ni/SiC nanocomposites using molecular dynamics simulations[J]. Acta Materiae Compositae Sinica.
Citation: MA Xiaoqiang, YANG Kunjie, CHEN Huitao, et al. Investigating the mechanical properties and deformation behavior of Ni/SiC nanocomposites using molecular dynamics simulations[J]. Acta Materiae Compositae Sinica.

Ni/SiC纳米复合材料的力学性能和变形行为的分子动力学模拟

基金项目: 国家自然科学基金 (12365025);河南省高等学校重点科研项目(22B140004);河南省科技攻关项目(232102240046);宁夏自然科学基金项目(2021AAC5014;2021AAC03241)
详细信息
    通讯作者:

    马小强,博士,副教授,硕士生导师,研究方向为材料辐照损伤和性能计算 E-mail: mxqdxx@sina.com

  • 中图分类号: TB331; TB332; TB333

Investigating the mechanical properties and deformation behavior of Ni/SiC nanocomposites using molecular dynamics simulations

Funds: National Natural Science Foundation of China (12365025); Key Research Projects in Higher Education Institutions in Henan Province (22B140004); Science and Technology Tackling Key Issues Projects in Henan Province (232102240046); Natural Science Foundation of Ningxia (2021AAC5014; 2021AAC03241)
  • 摘要: Ni/SiC陶瓷金属基纳米复合材料具有出色的力学性能和抗辐照性能,使其成为熔盐反应堆结构材料的优选之一。本研究采用分子动力学模拟方法,研究了单轴拉伸速率和SiC体积分数对Ni/SiC纳米复合材料的拉伸力学性能的影响,并通过观察Ni/SiC纳米复合材料在单轴拉伸过程中的结构演变,揭示了该复合材料的变形机理。研究结果显示,Ni/SiC复合材料的杨氏模量与拉伸速率之间呈现半对数关系,该材料的屈服强度与拉伸速率相关,当拉伸速率小于1×109/s时,屈服强度基本保持不变,当拉伸速率超过此阈值时,屈服强度随拉伸速率增加而增大。此外,SiC体积分数对Ni/SiC复合纳米材料的拉伸力学性能也有重要影响,SiC体积分数的临界值(临界体积分数)计算结果为0.299±0.04。当SiC体积分数低于临界值时,Ni/SiC纳米复合材料的单轴拉伸性能主要由基体Ni的性质决定,且不存在应变硬化现象,其拉伸性能机理归因于Ni-Ni界面大量位错的释放而表现出优异的塑性性能。相反,当SiC体积分数超过临界值时,Ni/SiC纳米复合材料的力学行为主要受SiC影响。随着SiC体积分数的增加,应变硬化和脆性变得更加显著。最初的裂纹形成于Ni-Ni界面,并随着应变增加而扩展。Ni-Ni界面的滑移和SiC晶粒的旋转被确定为体系塑性变形的主要原因。这些发现有助于更好地理解Ni/SiC复合材料的力学性能及其潜在应用,对于熔盐反应堆结构材料的选用具有指导意义。

     

  • 图  1  Ni/SiC纳米复合材料模型构建的示意图

    Figure  1.  Illustration of Ni/SiC nanocrystal formation

    图  2  纳米晶体Ni中的晶粒大小分布

    Figure  2.  Grain size distribution of nanocrystalline nickel

    图  3  Ni/SiC纳米复合材料单轴拉伸的应力-应变曲线

    Figure  3.  Stress-strain curves of Ni/SiC nanocomposites as a function of the strain rates with deformed in the X direction

    图  4  Ni/SiC纳米复合材料在不同拉伸速率时的杨氏模量和屈服强度

    Figure  4.  Young's modulus and yield stress of Ni/SiC nanocomposites as a function of strain rate

    图  5  拉伸速率为1×108/s(a)、1×109/s(b)、1×1010/s(c)、应变为ε=0.06时Ni/SiC纳米复合材料的原子构形图 (绿色小球表示FCC结构原子,蓝色球表示立方金刚石结构原子,红色球表示堆垛层错的HCP结构原子,灰色小球原子表示其他状态的原子)

    Figure  5.  Atomic configuration of Ni/SiC nanocomposites at strain ε=0.06: (a) 1×108/s; (b) 1×109/s; (c) 1×1010/s (Atoms were colored according to the PTM method: green balls for the FCC atoms, blue balls for the cubic diamod atoms, red balls for the HCP atoms which indicate stacking fault, and gray atoms represent atoms in other states)

    图  6  不同SiC体积分数Ni/SiC的应力-应变曲线

    Figure  6.  Stress-strain of Ni/SiC nanocomposites with VF varying from 0 to 0.5962 with strain rate 1×109/s

    图  7  不同SiC体积分数的Ni/SiC杨氏模量和屈服强度

    Figure  7.  Young's modulus and yield stress of Ni/SIC nanocomposites as a function of VF of SiC with strain rate 1×109/s

    图  8  不同SiC体积分数的Ni/SiC的杨氏模量的MD计算值和Hashin理论预测比较

    Figure  8.  Young’s modulus of Ni/SiC nanocomposites obtained as a function of the VF of SiC, compared with Hashin methods

    图  9  不同SiC体积分数的Ni/SiC的硬化模量

    Figure  9.  Stress-strain curves with the different VFs of SiC. The slopes of straight lines with an arrow represented the strain-hardening modulus

    图  10  不同部位SiC原子的平均能量随应变的变化

    Figure  10.  Average energy of the SiC atoms in grains, SiC_Ni interface, and SiC_SiC interface

    图  11  不同部位Ni原子的平均能量随应变的变化

    Figure  11.  Average energy of the Ni atoms in grains, Ni_SiC interface, and Ni_Ni interface

    图  12  SiC晶粒内的g(r)图(插图为局部发大图)

    Figure  12.  g(r) of SiC (without grain boundary atoms) at different strains (The illustration was a zoom graph of the first peak (a) and the second peak (b))

    图  13  Ni晶粒内原子的g(r)图(插图为局部放大图)

    Figure  13.  RDF for Ni (without grain boundary atoms) at different strains (The illustration was a zoom graph of the first peak (a) and the third peak (b))

    图  14  晶粒Ni和SiC内部的位错密度随应变的变化

    Figure  14.  Dislocation density of Ni (left axis) and SiC (right axis) as a function of the strain

    图  15  应变为ε=0.04(a)、ε=0.05(b)、ε=0.06(c)、ε=0.07(d)、ε=0.080(e)、ε=0.12(f)时Ni/SiC纳米复合材料微观结构变化 (原子根据计算的CNA值着色:PD为白色、ISF红色,为了更清楚地显示缺陷结构,删除了FCC结构的 Ni原子)

    Figure  15.  Snapshots shown for the microstructure evolution of Ni/SiC nanocomposites: (a) ε=0.04; (b) ε=0.05; (c) ε=0.06; (d) ε=0.07; (e) ε=0.080; (f) ε=0.12 (Atoms are colored according to the calculated CNA values (PD (white), ISF (red). FCC Ni atoms and SiC were excluded for a clearer visualization of the defect structures)

    图  16  应变分别为ε=0.072(a)、ε=0.074(b)、ε=0.076(c)、ε=0.078(d)、ε=0.080(e)、ε=0.090(f)时Ni/SiC纳米复合材料位错发射和位错与界面相互作用过程

    Figure  16.  Main plastic deformation mechanisms for Ni/SiC nanocomposites: Dislocation emission and dislocation interacting with GB accommodated by GB slip in different strain: (a) ε=0.072; (b) ε=0.074; (c) ε=0.076; (d) ε=0.078; (e) ε=0.080; (f) ε=0.090

    图  17  应变为ε=0.03(a)、ε=0.04(b)、ε=0.05(c)、ε=0.06(d)、ε=0.08(e)、ε=0.090(f)、ε=0.10(g)、ε=0.12(h)的Ni/SiC纳米复合材料原子快照 (用PTM方法对不同结构的原子着色,其中金刚石结构(蓝色), FCC结构(绿色), HCP结构(红色)以及其他结构(灰色),(f)-(h)显示了从裂纹萌发到断裂形成的过程,插图是红色区域裂纹发展的局部放大图)

    Figure  17.  Cross-sectional view of Ni/SiC nanocomposites under tensile loading: (a) ε=0.03; (b) ε=0.04; (c) ε=0.05; (d) ε=0.06; (e) ε=0.08; (f) ε=0.090; (g) ε=0.10; (h) ε=0.12 ((a)-(h) were colored with PTM method. cubic diamond was blue, FCC was green, HCP was red, and white indicated other types. (f)-(h) shown the process from crack formation to fracture, the illustrations were local magnification of the development of cracks in the red region)

    图  18  应变为ε=0.058(a)、ε=0.062(b)、ε=0.066(c)、ε=0.070(d)、ε=0.074(e)、ε=0.078(f)、ε=0.082(g)、ε=0.086(h) 时Ni/SiC纳米复合材料的原子快照,原子着色同图17((a)~(e)显示了从Ni-Ni界面处位错发射和滑移过程;(f)~(h)为SiC-SiC界面裂纹形成过程)

    Figure  18.  Cross-sectional view of Ni/SiC nanocomposites under tensile loading with different trains: (a) ε=0.058; (b) ε=0.062; (c) ε=0.066; (d) ε=0.070; (e) ε=0.074; (f) ε=0.078; (g) ε=0.082; (h) ε=0.086 ((a)-(h) were colored same as Fig.17, The emission and slip of dislocations from Ni-Ni interface was showed in (a) - (e). (f)-(h) shows crack formed at SiC-SiC

    图  19  晶粒界面滑移(a)~(a2)和晶粒旋转机制(b)~(b2)。(a)和(b)为ε=0.066的时原子快照,其中(b)为y=5.0 nm 和y=5.3 nm之间的切片,着色同图17,(a1)和(b1)是分别表示Ni晶粒滑移和SiC晶粒的旋转的原子的位移矢量,(a2)和(b2)分别为(a1)和(b1)的局部放大图

    Figure  19.  Snapshots of grains interface slip (a)-(a2) and grains rotation (b)-(b2). (a) and (b) were snapshots at ε=0.066, where (b) was obtained between planes y=5.0 nm and y=5.3 nm. They were colored as similar Fig.17. (a1) and (b1) were shown by atom displacement vectors which can demonstrate grains interface sliding and grains rotation, respectively. (a1) zoomed-in (a2) which represented Ni grains interface sliding. (b1) zoomed-in (b2) that represented the rotation of SiC grain

    表  1  模型中的的原子数和SiC体积分数

    Table  1.   Summary of initial Ni/SiC nanocomposites with SiC grains and Ni grains

    Case SiC grains Ni grains SiC volume fraction Atoms
    1 0 30 0 1187026
    2 3 27 0.1125 1191915
    3 6 24 0.2583 1198346
    4 9 21 0.3422 1202236
    5 12 18 0.4122 1205302
    6 15 15 0.5433 1211249
    7 18 12 0.5962 1213686
    下载: 导出CSV

    表  2  Si、C与Ni的Morse势参数[39]

    Table  2.   Morse potential parameters of C, Si and Ni atoms[39]

    D/eVa0/nmR0
    Ni-C1.0090.19872.654
    Ni-Si1.1770.19101.314
    下载: 导出CSV
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出版历程
  • 收稿日期:  2024-04-18
  • 修回日期:  2024-06-06
  • 录用日期:  2024-06-15
  • 网络出版日期:  2024-07-03

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