论文标题
钻石纳米颗粒的优质硬度和刚度
Superior Hardness and Stiffness of Diamond Nanoparticles
论文作者
论文摘要
我们引入了一种计算方法，以研究钻石表面和纳米颗粒的硬度和刚度，通过研究其对原子纳米构造的弹性反应。我们从头算密度的功能计算的结果解释了观察到的不同钻石表面之间的硬度差异，并表明键在立方钻石和隆斯代码的裸露和氢化碎片中僵硬。硬度和刚度的增加可以追溯到键长的降低，尤其是在裸纳米级钻石簇中，这是由表面张力的主要作用驱动的压缩的结果。
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.
