非晶石墨的原子性质

IF 0.3 4区材料科学 Q4 CHEMISTRY, PHYSICAL

Physics and Chemistry of Glasses-European Journal of Glass Science and Technology Part B Pub Date : 2022-08-29 DOI:10.13036/17533562.64.1.18

C. Ugwumadu, K. Nepal, R. Thapa, David Alan Drabold

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引用次数: 3

摘要

本文重点研究了非晶石墨的结构、电子和振动特性[R]。Thapa等人，物理学家。启。[j].岩石力学与工程学报，2014,28(2):236402。讨论了非晶石墨的结构顺序，并与石墨和非晶碳进行了比较。分析了这些相的电子密度和局域性。电荷密度在π波段的空间投影表明，连接六边形中参与原子的电荷浓度较高。计算了状态的振动密度，这可能是材料实验可测试的指纹。利用相商和模态拉伸特性对振动模态进行了分析。aG在室温和1000 K下的平均导热系数分别为0.85和0.96 W/cmK。

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Atomistic nature of amorphous graphite

This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa et al, Phys. Rev. Lett., 2022, 128, 236402]. The structural order in amorphous graphite is discussed and compared with graphite and amorphous carbon. The electronic density of states and localization in these phases were analyzed. Spatial projection of charge densities in the π bands showed a high charge concentration on participating atoms in connecting hexagons. A vibrational density of states was computed and is potentially an experimentally testable fingerprint of the material. An analysis of the vibrational modes was carried out using the phase quotient, and the mode stretching character. The average thermal conductivity calculated for aG was 0·85 and 0·96 W/cmK at room temperature and 1000 K, respectively.

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来源期刊

Physics and Chemistry of Glasses-European Journal of Glass Science and Technology Part B 工程技术-材料科学：硅酸盐

CiteScore

0.70

自引率

33.30%

发文量

审稿时长

1 months

期刊介绍： Physics and Chemistry of Glasses accepts papers of a more purely scientific interest concerned with glasses and their structure or properties. Thus the subject of a paper will normally determine the journal in which it will be published.