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一种超硬四方sp³碳同素异形体的重新研究。

A Reinvestigation of a Superhard Tetragonal sp³ Carbon Allotrope.

作者信息

Xing Mengjiang, Li Binhua, Yu Zhengtao, Chen Qi

机构信息

Faculty of Information Engineering and Automation, Kunming University of Science and Technology, Kunming 650051, China.

出版信息

Materials (Basel). 2016 Jun 17;9(6):484. doi: 10.3390/ma9060484.

Abstract

I 4 ¯ -carbon was first proposed by Zhang et al., this paper will report regarding this phase of carbon. The present paper reports the structural and elastic properties of the three-dimensional carbon allotrope I 4 ¯ -carbon using first-principles density functional theory. The related enthalpy, elastic constants, and phonon spectra confirm that the newly-predicted I 4 ¯ -carbon is thermodynamically, mechanically, and dynamically stable. The calculated mechanical properties indicate that I 4 ¯ -carbon has a larger bulk modulus (393 GPa), shear modulus (421 GPa), Young's modulus (931 GPa), and hardness (55.5 GPa), all of which are all slightly larger than those of c-BN. The present results indicate that I 4 ¯ -carbon is a superhard material and an indirect-band-gap semiconductor. Moreover, I 4 ¯ -carbon shows a smaller elastic anisotropy in its linear bulk modulus, shear anisotropic factors, universal anisotropic index, and Young's modulus.

摘要

I4̅-碳最初由张等人提出,本文将报道关于这一碳相的内容。本文使用第一性原理密度泛函理论报道了三维碳同素异形体I4̅-碳的结构和弹性性质。相关的焓、弹性常数和声子谱证实,新预测的I4̅-碳在热力学、力学和动力学上是稳定的。计算得到的力学性能表明,I4̅-碳具有较大的体模量(393吉帕)、剪切模量(421吉帕)、杨氏模量(931吉帕)和硬度(55.5吉帕),所有这些都略大于立方氮化硼。目前的结果表明,I4̅-碳是一种超硬材料和间接带隙半导体。此外,I4̅-碳在线性体模量、剪切各向异性因子、通用各向异性指数和杨氏模量方面表现出较小的弹性各向异性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/e7c7/5456796/65b3976049e8/materials-09-00484-g001.jpg

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