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Atomistic simulations of pristine and defective hexagonal BN and SiC sheets under uniaxial tension

机译：单轴拉伸下原始和有缺陷的六角形BN和SiC薄板的原子模拟

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摘要

The uniaxial tensile mechanical properties of pristine and defective hexagonal boron nitride (BN) and silicon carbide (SiC) sheets are investigated through a molecular dynamics finite element method with Tersoff and Tersoff-like potentials. 2-Atom vacancy and 2 types of Stone-Wales defects are considered. It is found that uniaxial tensile stress-strain curves of defective and pristine sheets are almost identical up to fracture points. A centered single defect reduces significantly fracture stress and fracture strain from those of the corresponding pristine sheet. In contrast, Young's modulus is nearly unchanged by a single defect. One 2-atom vacancy in the sheet's center reduces 15-18% and 16-25% in fracture stress, and 32-34% and 32-48% in fracture strain of BN and SiC sheets, respectively. Reduction in fracture properties depends on the tensile direction as well as the orientation of Stone-Wales defects.
机译：通过具有Tersoff和类Tersoff势的分子动力学有限元方法研究了原始和有缺陷的六方氮化硼（BN）和碳化硅（SiC）片材的单轴拉伸力学性能。考虑了2原子空位和2种Stone-Wales缺陷。发现缺陷板和原始板的单轴拉伸应力-应变曲线在断裂点之前几乎相同。集中的单个缺陷与相应的原始薄板相比明显降低了断裂应力和断裂应变。相反，杨氏模量几乎没有变化，只有一个缺陷。薄板中心的1个2原子空位分别使BN和SiC薄板的断裂应力降低15-18％和16-25％，并使断裂应变降低32-34％和32-48％。断裂性能的降低取决于拉伸方向以及Stone-Wales缺陷的方向。

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  • 来源
    《Materials Science and Engineering》 |2014年第6期|481-488|共8页
  • 作者

    Minh-Quy Le; Danh-Truong Nguyen;

  • 作者单位

    Department of Mechanics of Materials and Structures, School of Mechanical Engineering, Hanoi University of Science and Technology, No. 1, Dai Co Viet Road, Hanoi, Viet Nam,International Institute for Computational Science & Engineering, Hanoi University of Science and Technology, No. 1, Dai Co Viet Road, Hanoi, Viet Nam;

    Department of Mechanics of Materials and Structures, School of Mechanical Engineering, Hanoi University of Science and Technology, No. 1, Dai Co Viet Road, Hanoi, Viet Nam;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Atomistic simulation; Fracture; Hexagonal sheets; Mechanical properties;

    机译：原子模拟;断裂;六角片机械性能;

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