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首页> 外文期刊>Physical review >Displacement field of a screw dislocation in a <011> Cu nanowire: An atomistic study
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Displacement field of a screw dislocation in a <011> Cu nanowire: An atomistic study

机译：<011>铜纳米线中螺旋位错的位移场：原子学研究

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摘要

By performing atomistic calculations with a tight-binding potential, we study the displacement field induced by a screw dislocation lying along a free <011> Cu cylindrical nanowire. For this anisotropic orientation that is often encountered experimentally, we show that the displacement field u_z along the nanowire can be seen as the superposition of three different fields: the screw dislocation field in an infinite medium, the warping displacement field caused by the so-called Eshelby twist, and an additional image field induced by the free surfaces. A Fourier series analysis of this latter image displacement and stress fields is given. For a circular cross section of the wire, this image field corresponds mainly to an additional warping displacement u_z ∝ xy. The dissociation mechanism of the dislocation into partials and the surface stress effects being also captured in our simulations, the present study enables one to quantify the various contributions to the formation of the x-ray diffractograms.
机译：通过执行具有紧密结合电位的原子计算，我们研究了沿着自由<011> Cu圆柱形纳米线的螺旋位错引起的位移场。对于在实验中经常遇到的这种各向异性取向，我们表明沿着纳米线的位移场u_z可以看作是三个不同场的叠加：无限介质中的螺旋位错场，由所谓的翘曲位移场引起的Eshelby扭曲，以及自由表面引起的附加像场。给出了后一种图像位移和应力场的傅里叶级数分析。对于导线的圆形横截面，该像场主要对应于附加的翘曲位移u_z ∝ xy。在我们的模拟中也捕获了位错的解离机理和表面应力效应，本研究使人们能够量化对X射线衍射图形成的各种贡献。

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