First Principles Search for Novel Ultrahard High-Density Carbon Allotropes: Hexagonal C6, C9, and C12

IF 1.2 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Superhard Materials Pub Date : 2023-09-29 DOI:10.3103/S1063457623040056

Samir F. Matar, Vladimir L. Solozhenko

引用次数: 3

Abstract

Hexagonal carbon allotropes C₆, C₉, and C₁₂ with qtz, sta and lon topologies, respectively, were predicted on the basis of crystal chemistry and first principles (DFT) calculations. The new allotropes are mechanically (elastic properties) and dynamically (phonons) stable phases and are characterized by ultra-high Vickers hardness, exceptionally high for qtz C₆ and C₁₂, close to the previously studied qtz C₃. The electronic band structures of all new allotropes show semi-conducting to insulating behavior. lon C₁₂ can be considered as novel “superlonsdaleite.”

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寻找新型超硬高密度碳合金的第一性原理：六角C6、C9和C12

基于晶体化学和第一性原理（DFT）计算，预测了分别具有qtz、sta和lon拓扑结构的六方碳同素异形体C6、C9和C12。新的同素异形体是机械（弹性性质）和动态（声子）稳定的相，其特征是超高的维氏硬度，对于qtz C6和C12来说异常高，接近于先前研究的qtz C3。所有新同素异形体的电子能带结构都表现出半导电到绝缘的行为。lon C12可以被认为是一种新型的“超级龙珠陨石”

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Superhard Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

1.80

自引率

66.70%

发文量

审稿时长

2 months

期刊介绍： Journal of Superhard Materials presents up-to-date results of basic and applied research on production, properties, and applications of superhard materials and related tools. It publishes the results of fundamental research on physicochemical processes of forming and growth of single-crystal, polycrystalline, and dispersed materials, diamond and diamond-like films; developments of methods for spontaneous and controlled synthesis of superhard materials and methods for static, explosive and epitaxial synthesis. The focus of the journal is large single crystals of synthetic diamonds; elite grinding powders and micron powders of synthetic diamonds and cubic boron nitride; polycrystalline and composite superhard materials based on diamond and cubic boron nitride; diamond and carbide tools for highly efficient metal-working, boring, stone-working, coal mining and geological exploration; articles of ceramic; polishing pastes for high-precision optics; precision lathes for diamond turning; technologies of precise machining of metals, glass, and ceramics. The journal covers all fundamental and technological aspects of synthesis, characterization, properties, devices and applications of these materials. The journal welcomes manuscripts from all countries in the English language.