Ab&nbsp;Initio Simulation of Amorphous Graphite

Thapa, Rajendra; Ugwumadu, Chinonso; Nepal, Kishor; Trembly, J.; Drabold, David  A.

doi:10.1103/physrevlett.128.236402

Ab Initio Simulation of Amorphous Graphite

Journal Article · Fri Jun 10 00:00:00 UTC 2022 · Physical Review Letters

DOI:https://doi.org/10.1103/physrevlett.128.236402· OSTI ID:1980292

^[1]; ^[2]; ^[2]; Trembly, J. ^[2]; ^[2]

Ohio Univ., Athens, OH (United States); OSTI
Ohio Univ., Athens, OH (United States)

An amorphous graphite material has been predicted from molecular dynamics simulation using ab initio methods. Carbon materials reveal a strong proclivity to convert into a sp² network and then layer at temperatures near 3000 K within a density range of ca. 2.2–2.8 g/cm³. Each layer of amorphous graphite is a monolayer of amorphous graphene including pentagons and heptagons in addition to hexagons, and the planes are separated by about 3.1 Å. The layering transition has been studied using various structural and dynamical analyses. The transition is unique as one of partial ordering (long range order of planes and galleries, but topological disorder in the planes). The planes are quite flat, even though monolayer amorphous graphene puckers near pentagonal sites. Interplane cohesion is due partly to non-Van der Waals interactions. The structural disorder has been studied closely, especially the consequences of disorder to electronic transport. Finally, it is expected that the transition elucidated here may be salient to other layered materials.

View Accepted Manuscript (DOE)

Research Organization:: Ohio Univ., Athens, OH (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FE0031981

OSTI ID:: 1980292

Journal Information:: Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 23 Vol. 128; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Density functional theory
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Ab Initio Simulation of Amorphous Graphite

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