Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session A61: Understanding Amorphous Matter Through Modeling and Simulation
8:00 AM–10:48 AM,
Monday, March 6, 2023
Room: Room 418
Sponsoring
Unit:
DCOMP
Chair: Robert Riggleman, University of Pennsylvania
Abstract: A61.00006 : Amorphous Carbon and the Importance of Hybridization on Thermal Properties*
9:24 AM–9:36 AM
Presenter:
Paul Desmarchelier
(Johns Hopkins University)
Authors:
Paul Desmarchelier
(Johns Hopkins University)
Jean-Yves Raty
(FNRS, SPIN-CESAM, Université de Liège, 19 Allée du 6 Août, Sart-Tilman 4000, Belgium)
Valentina M Giordano
(Institut Lumière Matière, UMR 5306 Université Lyon 1-CNRS)
Konstantinos Termentzidis
(CNRS Bagneux)
Carbon with its polymorphisms: diamond, graphite/graphene, fullerenes or nanotube occupies already a central position in materials science with plethora of potential applications. The physical properties of these polymorphs adding crystalline or amorphous phase are altered significantly. For amorphous carbon a great variety of polymorphism can be obtained due to a wide range of densities, and the combination of the two hybridizations: sp2, sp3 [1]. If the density of amorphous carbon can be easily quantified experimentally, the hybridization is more challenging and may impact the material properties. In this work, we study of amorphous carbon with molecular dynamics using a Stillinger-Weber interatomic potential modified to favor the sp3 hybridization. In particular, we focus on a density of 2.5 g/cm^3. We first validate the potential used on the structural and vibrational properties, and then a cross-analysis of thermal and vibrational properties is performed using a statistical and a wave-packet approach. This allows to separate the diffusive and propagative contributions to the thermal conductivity [2], and show the importance of the transverse vibrations.
[1]C. de Tomas, I. Suarez-Martinez, and N. A. Marks, Carbon 109, 681 (2016).
[2]P. B. Allen, J. L. Feldman, J. Fabian and F. Wooten, Philos. Mag. B 79, 1715 (1999).
*This work funded by ANR MAPS project, grant ANR-20-CE05-0046 of the French Agence Nationale de la Recherche.This work was granted access to the HPC resources of IDRIS under the allocation 2021-A0110911092, made by GENCI
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