Pressure Driven Enhancement of Ideal Shear Strength in bc8-Carbon and Diamond,The Journal of Physical Chemistry C

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Pressure Driven Enhancement of Ideal Shear Strength in bc8-Carbon and Diamond
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2017-11-15 00:00:00 , DOI: 10.1021/acs.jpcc.7b09089
Weiguang Gong ₁ , Menglong Wang ₁ , Chang Liu ₁ , Zhen Qin ₁ , Yanhui Liu ₂ , Xinxin Zhang ₃ , Quan Li ₁ , Weitao Zheng ₁

Affiliation

Superhard materials with strong covalent 3D networks have been the focus of intense research over the past decades. In the current work, the ideal shear strength and deformation mechanism at ambient and high pressure for bc8-carbon (bc8-C) and diamond are systematically investigated by first-principles calculation. Our results demonstrate that the ideal shear strength of the bc8-C phase is much lower than that of diamond at ambient pressure. By introducing pressure effect, the ideal shear strength in both bc8-C and diamond increases with increasing pressure. Interestingly, the ideal shear strength for bc8-C exceeds that of diamond above 200 GPa due to the restriction effect by pressure. We have examined the origin of this phenomenon in terms of energy, volume, bond length, local bond deformation, and breaking mechanisms.

中文翻译：

压力驱动增强bc8-碳和金刚石的理想剪切强度

在过去的几十年中，具有强大共价3D网络的超硬材料一直是研究的重点。在当前工作中，通过第一性原理计算系统地研究了bc8-碳（bc8-C）和金刚石在环境和高压下的理想剪切强度和变形机理。我们的结果表明，在环境压力下，bc8-C相的理想剪切强度远低于金刚石。通过引入压力效应，bc8-C和金刚石中的理想剪切强度都随压力的增加而增加。有趣的是，由于压力的限制作用，bc8-C的理想剪切强度超过200 GPa以上的金刚石。我们已经从能量，体积，键长，局部键变形和断裂机理方面研究了这种现象的起源。

更新日期：2017-11-15

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