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Reverse Hall-Petch Effect in Ultra Nanocrystalline Diamond

机译:超纳米晶钻石中的反向哈尔波效应

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We present atomistic simulations for the mechanical response of ultra nanocrystalline diamond, a polycrystalline form of diamond with grain diameters of the order of a few nm. We consider fully three-dimensional model structures, having several grains of random sizes and orientations, and employ state-of-the-art Monte Carlo simulations. We calculate structural properties, elastic constants and the hardness for this material; our results compare well with experimental observations. Moreover, we verify that this material becomes softer at small grain sizes, in analogy to the observed reversal of the Hall-Petch effect in various nanocrystalline metals. The effect is attributed to the large concentration of grain boundary atoms at smaller grain sizes. Our analysis yields scaling relations for the elastic constants as a function of the average grain size.
机译:我们提出了超纳米晶金刚石的机械响应的原子模拟,金刚石的多晶形式的金刚石,晶粒直径为几个NM。我们考虑完全三维模型结构,具有几种随机尺寸和方向,并采用最先进的蒙特卡罗模拟。我们计算结构性,弹性常数和这种材料的硬度;我们的结果与实验观察结果相比。此外,我们确认该材料以小粒尺寸变得更柔软,类似于观察到各种纳米晶金属中的霍尔效应的逆转。该效果归因于较小的晶粒尺寸的大浓度粒度边界原子。我们的分析产生了弹性常数的缩放关系,作为平均晶粒尺寸的函数。

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