纳米金刚石颗粒的优异硬度和刚度
Superior Hardness and Stiffness of Diamond Nanoparticles
摘要：
我们介绍了一种计算方法来估计金刚石表面和纳米颗粒的硬度和刚度，通过研究它们的弹性响应原子纳米压痕。我们的从头算密度泛函计算的结果解释了不同的金刚石表面之间观察到的硬度差异，并建议在裸和氢化的立方金刚石和lonsdaleite的碎片键硬化。硬度和刚度的增加可以追溯到键长的减少，特别是在裸露的纳米级金刚石簇中，这是由表面张力的主导作用驱动的压缩的结果。
英文摘要：
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations explain the observed hardness differences between different diamond surfaces and suggest bond stiffening in bare and hydrogenated fragments of cubic diamond and lonsdaleite. The increase in hardness and stiffness can be traced back to bond length reduction especially in bare nanoscale diamond clusters, a result of compression that is driven by the dominant role of the surface tension.
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