基于分子动力学模拟的纳米多晶<strong><i>α</i>-</strong>碳化硅变形机制

doi:10.11901/1005.3093.2019.600

材料研究学报

2020, Vol. 34

Issue (8): 628-634 DOI: 10.11901/1005.3093.2019.600

研究论文

本期目录 | 过刊浏览

基于分子动力学模拟的纳米多晶α-碳化硅变形机制

施渊吉¹, 陈显冰¹, 吴修娟¹, 王红军¹(

), 郭训忠², 黎军顽³

1 南京工业职业技术大学机械工程学院南京 210046
2 南京航天航空大学材料科学与技术学院南京 210016
3 上海大学材料科学与工程学院上海 200072

Deformation Mechanism of Nanoscale Polycrystalline α-Silicon Carbide Based on Molecular Dynamics Simulation

SHI Yuanji¹, CHEN Xianbing¹, WU Xiujuan¹, WANG Hongjun¹(

), GUO Xunzhong², LI Junwan³

1 School of Mechanical Engineering, Nanjing Vocational University of Industry Technology, Nanjing 210046, China
2 College of Material Science and Technology, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, China
3 School of Materials Science and Engineering, Shanghai University, Shanghai 200072, China

引用本文:

施渊吉, 陈显冰, 吴修娟, 王红军, 郭训忠, 黎军顽. 基于分子动力学模拟的纳米多晶α-碳化硅变形机制[J]. 材料研究学报, 2020, 34(8): 628-634.
Yuanji SHI, Xianbing CHEN, Xiujuan WU, Hongjun WANG, Xunzhong GUO, Junwan LI. Deformation Mechanism of Nanoscale Polycrystalline α-Silicon Carbide Based on Molecular Dynamics Simulation[J]. Chinese Journal of Materials Research, 2020, 34(8): 628-634.

全文: PDF(16155 KB) HTML

摘要:

在考虑晶界和温度效应影响的条件下，基于分子动力学法使用Vashishta势函数研究多晶α-碳化硅基体在纳米压痕作用下的塑性变形机制，分析载荷位移曲线并通过识别变形结构描述了变形区域中的原子破坏和迁移轨迹变化。在下压过程中，因接触载荷不断增大在接触区的晶粒内产生无定型化相变并不断向晶体内部扩展，扩展到晶界处被阻碍住。随着载荷的持续增大，晶界作为位错发射源在高应力水平下出现1/2〈110〉全位错滑移。同时，随着温度的升高α-碳化硅多晶的承载能力下降，特别是材料内部出现塑性变形，位错从晶界处形核长大并向晶体内部扩展，最后形成‘U型’位错环。

关键词 ：无机非金属材料, 分子动力学, 多晶, α-碳化硅, 结构变形, 原子尺度

Abstract：

Based on the molecular dynamics method, Vashishta potential function was used to study the plastic deformation mechanism of polycrystalline α-silicon carbide matrix under the action of nano indentation in terms of the effect of grain boundary and temperature. The load displacement curve was analyzed, and the change of atomic failure and migration path in the deformation area was described by identifying the deformation structure. As the contact load increased the amorphous phase transformation occurred in the contact zone and expanded to the crystal interior, which was blocked by the grain boundary. With the increase of the load, the grain boundary as the source of 1/2<110> perfect dislocation emission will slip at high stress level. In addition, with the increase of temperature the bearing capacity of SiC polycrystal decreases, especially the plastic deformation occurs inside the material, the dislocation grows from the grain boundary to the inside of the crystal, and finally forms 'U-shaped' dislocation ring.

Key words： inorganic non-metallic materials molecular dynamics polycrystalline α-silicon carbide structural deformation atomic scale

收稿日期: 2019-12-25

ZTFLH:

TH117.3

基金资助:江苏省高等学校自然科学研究面上项目(19KJB430024);江苏省自然科学基金(BK20181036);南工院自然科学培育基金(YK190109)

作者简介: 施渊吉，男，1989年生，博士

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https://www.cjmr.org/CN/10.11901/1005.3093.2019.600 或 https://www.cjmr.org/CN/Y2020/V34/I8/628

图1 多晶α-碳化硅的纳米压痕分子动力学模拟模型

图2 多晶α-碳化硅的纳米压痕力-压痕深度曲线

图3 压痕过程中基体的变形

图4 在压痕过程中的von Mises应力分布

图5 在900K压痕过程中基体的变形

图6 在900K的压痕过程中位错的演化

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