Atomistic origins of material removal rate anisotropy in mechanical polishing of diamond crystal
Atomistic origins of material removal rate anisotropy in mechanical polishing of diamond crystal
复制标题
金刚石晶体机械抛光中材料去除率各向异性的原子起源
DOI：
10.1016/j.carbon.2015.12.001
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发表时间：
2016-04
期刊：
影响因子：
--
通讯作者：
Zhang J J
中科院分区：
文献类型：
--
作者：
Zong W J;Cheng X;Zhang J J
在这项工作中，分子动力学模拟来代表金刚石抛光。径向分布函数和配位数分析进一步进行，以揭示潜在的原子起源的去除率各向异性。结果表明，由于金刚石基体受到机械诱导效应的影响，晶格畸变是不可避免的，在金刚石基体表面形成了非晶层。在非晶化过程中，金刚石立方相转变为非金刚石相，包括非晶的sp0、sp1、sp2和sp3杂化结构以及有序排列的sp2结构。但主要相为sp2和非晶sp3相。更有趣的是，它被发现，去除率强烈依赖于sp2杂化的比例，非晶sp3结构。在“硬”方向上，从非晶sp3到sp2的相变是困难的，因此sp2到非晶sp3的比例很低，这导致小的去除率。在“软”方向，非晶sp 3到sp 2的相变电阻较小，比例输出较高，去除率较高。上述变化规律证实了金刚石抛光中的去除率各向异性是由非晶层和磨屑中sp2杂化的浓度决定的。
In this work, molecular dynamics simulation is employed to represent the diamond polishing. Radial distribution function and coordination number analyses are further performed to reveal the underlying atomistic origins of the removal rate anisotropy. The results show that the lattice distortion is inevitable as the diamond substrate suffers from the mechanically induced effects, which produces an amorphous layer on the surface. In the amorphization, the perfect diamond cubic transforms to some non-diamond phases, including the amorphous sp0, sp1, sp2and sp3hybridized structures and well-arranged sp2structures. However, the dominant phases are sp2and amorphous sp3phases. More interestingly, it is found that the removal rate strongly depends on the proportion of sp2hybridizations to amorphous sp3structures. In the ‘hard’ direction, phase transformation from amorphous sp3to sp2is difficult, and therefore a low proportion of sp2to amorphous sp3appears, which results in a small removal rate. In the ‘soft’ direction, phase transformation from amorphous sp3to sp2has less resistance, and a higher proportion output, which gives a greater removal rate. The variation laws as revealed above confirm that the removal rate anisotropy in diamond polishing is derived from the concentration of sp2hybridizations in the as-created amorphous layer and debris.
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