New superhard carbon phases between graphite and diamond

IF 2.1 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

Solid State Communications Pub Date : 2012-08-01 DOI:10.1016/j.ssc.2012.05.022

Chaoyu He, Lizhong Sun, Chunxiao Zhang, Xiangyang Peng, Kaiwang Zhang, Jianxin Zhong

引用次数: 87

Abstract

Two new carbon allotropes (H-carbon and S-carbon) are proposed, as possible candidates for the intermediate superhard phases between graphite and diamond obtained in the process of cold compressing graphite, based on the results of first-principles calculations. Both H-carbon and S-carbon are more stable than previously proposed M-carbon and W-carbon and their bulk modulus are comparable to that of diamond. H-carbon is an indirect-band-gap semiconductor with a gap of 4.459 eV and S-carbon is a direct-band-gap semiconductor with a gap of 4.343 eV. The transition pressure from cold compressing graphite is 10.08 GPa and 5.93 GPa for H-carbon and S-carbon, respectively, which is in consistent with the recent experimental report.

查看原文本刊更多论文

石墨和金刚石之间的新型超硬碳相

根据第一性原理计算结果，提出了两种新的碳同素异形体(h -碳和s -碳)，作为石墨冷压缩过程中获得的石墨和金刚石中间超硬相的可能候选物。h -碳和s -碳都比先前提出的m -碳和w -碳更稳定，其体积模量与金刚石相当。h -碳为间接带隙半导体，隙为4.459 eV, s -碳为直接带隙半导体，隙为4.343 eV。h -碳和s -碳的冷压缩石墨转变压力分别为10.08 GPa和5.93 GPa，这与最近的实验报道一致。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Solid State Communications 物理-物理：凝聚态物理

CiteScore

3.40

自引率

4.80%

发文量

287

审稿时长

51 days

期刊介绍： Solid State Communications is an international medium for the publication of short communications and original research articles on significant developments in condensed matter science, giving scientists immediate access to important, recently completed work. The journal publishes original experimental and theoretical research on the physical and chemical properties of solids and other condensed systems and also on their preparation. The submission of manuscripts reporting research on the basic physics of materials science and devices, as well as of state-of-the-art microstructures and nanostructures, is encouraged. A coherent quantitative treatment emphasizing new physics is expected rather than a simple accumulation of experimental data. Consistent with these aims, the short communications should be kept concise and short, usually not longer than six printed pages. The number of figures and tables should also be kept to a minimum. Solid State Communications now also welcomes original research articles without length restrictions. The Fast-Track section of Solid State Communications is the venue for very rapid publication of short communications on significant developments in condensed matter science. The goal is to offer the broad condensed matter community quick and immediate access to publish recently completed papers in research areas that are rapidly evolving and in which there are developments with great potential impact.