arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 1409.8328cond-mat.mtrl-sci
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纳米级铁柱压缩的MD模拟

MD Simulations of Compression of Nanoscale Iron Pillars

Con J. Healy, Graeme J. Ackland

摘要:

现在可以制造出许多金属的完美晶体纳米线。这些物体的变形需要很好地理解纳米尺度下塑性所涉及的过程。这种纳米尺度微柱的各向同性压缩是理解塑性的一个很好的模型系统。在这里,我们研究这些现象,使用分子动力学(MD)模拟纳米尺度的单晶体心立方铁柱在压缩。我们发现,具有大的长宽比的支柱可能在高应变率下屈曲。屈曲行为的类型敏感地取决于所使用的边界条件:周期性边界条件允许在支柱的顶部和底部旋转,并导致S形屈曲,相比之下,固定边界强制C形屈曲。柱的长宽比接近实验微柱压缩研究中使用的变形行为为主的滑移,与实验一致。对于取向沿的微柱<100>,滑移发生在平面上<110>,并形成局部滑移带。这种尺寸的支柱在发生屈服之前比散装材料经受更高的应力。人们可能会认为,这可能部分是由于缺乏诱导滑移所需的成核位点。然而,进一步模拟可能的位错源:一个较短的铁支柱包含一个球形晶界,和一个类似的支柱包含锯齿状边缘没有显示出降低的屈服强度。

英文摘要:

It is now possible to create perfect crystal nanowires of many metals. The deformation of such objects requires a good understanding of the processes involved in plasticity at the nanoscale. Isotropic compression of such nanometre scale micropillars is a good model system to understand the plasticity. Here we investigate these phenomena using Molecular Dynamics (MD) simulations of nanometre scale single crystal BCC iron pillars in compression. We find that pillars with large length to width ratio may buckle under high strain rates. The type of buckling behaviour depends sensitively on the boundary conditions used: periodic boundary conditions allow for rotation at top and bottom of the pillar, and result in an S shaped buckle, by contrast fixed boundaries enforce a C shape. Pillars with a length to width ratio closer to that used in experimental micropillar compression studies show deformation behaviour dominated by slip, in agreement with the experiments. For micropillars oriented along <100>, slip occurs on <110> planes and localized slip bands are formed. Pillars of this size experience higher stresses than bulk materials before yielding takes place. One might expect that this may be in part due to the lack of nucleation sites needed to induce slip. However, further simulations with possible dislocation sources: a shorter iron pillar containing a spherical grain boundary, and a similar pillar containing jagged edges did not show a decreased yield strength.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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