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含氢原子缺陷晶界的剪切行为

赵东伟 郁汶山 申胜平

赵东伟, 郁汶山, 申胜平. 含氢原子缺陷晶界的剪切行为[J]. 力学学报, 2017, 49(3): 605-615. doi: 10.6052/0459-1879-17-132
引用本文: 赵东伟, 郁汶山, 申胜平. 含氢原子缺陷晶界的剪切行为[J]. 力学学报, 2017, 49(3): 605-615. doi: 10.6052/0459-1879-17-132
Zhao Dongwei, Yu Wenshan, Shen Shengping. SHEAR RESPONSE OF GRAIN BOUNDARIES WITH HYDROGEN DEFECTS[J]. Chinese Journal of Theoretical and Applied Mechanics, 2017, 49(3): 605-615. doi: 10.6052/0459-1879-17-132
Citation: Zhao Dongwei, Yu Wenshan, Shen Shengping. SHEAR RESPONSE OF GRAIN BOUNDARIES WITH HYDROGEN DEFECTS[J]. Chinese Journal of Theoretical and Applied Mechanics, 2017, 49(3): 605-615. doi: 10.6052/0459-1879-17-132

含氢原子缺陷晶界的剪切行为

doi: 10.6052/0459-1879-17-132
基金项目: 

国家自然科学基金资助项目 11502191

国家自然科学基金资助项目 11372238

国家自然科学基金资助项目 11632014

详细信息
    通讯作者:

    2) 郁汶山, 副教授, 主要研究方向:纳米力学、辐照损伤材料力学.E-mail:wenshan@mail.xjtu.edu.cn

    3) 申胜平, 教授, 主要研究方向:力化学耦合、挠曲电理论及应用.E-mail:sshen@mail.xjtu.edu.cn

  • 中图分类号: O341

SHEAR RESPONSE OF GRAIN BOUNDARIES WITH HYDROGEN DEFECTS

  • 摘要: 针对4个α-Fe对称倾斜晶界,采用分子静力学考察了4个晶界中H原子偏析能的分布特征,并采用分子动力学方法研究了晶界内植入不同数量H原子对其在室温条件下剪切行为的影响。H原子通过随机方式植入界面内,利用植入H原子数量与晶界面积的比值来定义H原子面密度ρ。在含H原子晶界剪切行为分析过程中,重点考察了在不同H原子密度ρ下,4个晶界的初始塑性临界应力和晶界迁移位移的变化趋势以及4个晶界在加载过程中的微观变形机理。研究表明:晶界内的H原子偏析能明显偏低,4个晶界附近的H原子会自发向晶界内偏析;随着植入H原子数量的逐渐增多,晶界的初始塑性临界应力和后续变形阶段应力均会降低。晶界内植入H原子会从本质上改变晶界的微观变形机理,进而影响晶界在外载荷条件下的迁移属性。与不含H原子晶界的变形机理对比发现,加载过程中晶界的微结构会发生剧烈的演化,H原子的扩散和团簇化效应会导致晶界内出现纳米孔缺陷。

     

  • 图  1  晶界模型

    Figure  1.  Schematic of grain boundary model

    图  2  能量优化后的晶界结构;晶界结构的原子着色采用了共紧邻原子分析方法[55]

    Figure  2.  Relaxed structures of four GBs; Atoms in GB structure are colored using common neighbor analysis (CNA) method[55]

    图  3  $\sum $9(114) 和$\sum $11(332) 内部氢原子偏析能分布趋势(全部结构图为[110]方向投影图)

    Figure  3.  Distributions of hydrogen segregation energies in GBs $\sum $9(114) and $\sum $11(332)

    图  4  氢原子偏析能随晶界面法向方向距离变化趋势

    Figure  4.  Variations of hydrogen segregation energies in four GBs vs. distance from GBs

    图  5  剪切载荷作用下不含H原子晶界的应力-应变曲线(4个晶界的初始塑性加载点分别用A,B,C和D标注)

    Figure  5.  Stress vs. strain curves of four GBs without hydrogen during the shear

    图  6  剪切载荷作用下的不含H原子晶界迁移位移曲线; 晶界的迁移发生在晶界的初始塑性加载点A, B, C和D

    Figure  6.  GB displacements of four GBs without Hydrogen during the shear

    图  7  不同剪切载应变下$\sum $11(332) 晶界的变形构型图(全部结构图为[110]方向投影图)

    Figure  7.  Snapshots of GB $\sum $11(332) at the different shear strains (all structures are viewed along [110] direction)

    图  8  $\sum $11(332) 晶界耦合剪切变形机理(黑色和白色原子处于两个相邻的(110) 面)

    Figure  8.  Mechanism of shear-coupling deformation in GB $\sum $11(332)(black and white atoms are on the two successive (110) planes)

    图  9  含有不同面密度H原子晶界在剪切载荷作用下的应力-应变曲线

    Figure  9.  Stress vs. strain curves of four GBs for different hydrogen densities in them

    图  10  晶界初始塑性临界应力与不同H原子面密度之间的关系曲线

    Figure  10.  The variations of the critical stress corresponding to the incipient plasticity of four GBs vs. the hydrogen densities

    图  11  H原子密度为0.18 Å$^{ -2}$且剪应变分别为0.0和0.15时,4个晶界的原子结构图(灰色和红色原子分别对应Fe和H,绿色带状区域用来跟踪晶界变形过程)

    Figure  11.  Structures of four GBs at shear strains 0.0 and 0.15 for Hydrogen density of 0.18 Å$^{ -2}$ (Fe and hydrogen atoms are colored in grey and red, the green strip is used to track the GB deformation)

    图  12  植入H原子对$\sum $9(114) 和$\sum $11(113) 晶界迁移位移的影响

    Figure  12.  Migration displacements of GBs $\sum $9(114) and $\sum $11(113) for different hydrogen densities

    表  1  晶界的几何和物理参数

    Table  1.   The geometrical and physical properties of four GBs

    表  2  每个晶界中植入的H原子密度对应的H原子数量$N^{\rm H}$

    Table  2.   The number of hydrogen atoms placed in each GB for a specified hydrogen density

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  • 收稿日期:  2017-04-21
  • 网络出版日期:  2017-05-23
  • 刊出日期:  2017-05-18

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