Title: Topological data analysis and comparison of physical parameters of different forms of graphene

Authors: J. Karthik; Navya Jose; Mahesh Kumar; Rudrappa Somashekar

Addresses: Physics Section, Department of Education in Science and Mathematics, Regional Institute of Education, University of Mysore, Karnataka, 570006, India ' Physics Section, Department of Education in Science and Mathematics, Regional Institute of Education, University of Mysore, Karnataka, 570006, India ' Department of Material Science, University of Mysore, Karnataka, 570006, India ' Physics Section Department of Education in Science and Mathematics, Regional Institute of Education, University of Mysore, Karnataka, 570006, India

Abstract: Different crystallographic forms of graphene were investigated for their physical properties using reported experimental crystal structure data and molecular dynamics study. We find interesting changes in the values of certain physical parameters and also three-dimensional spatial variations specifically for Young's, Linear and Shear moduli of graphene. The simulated strength of the graphene in different forms are compared with experimental values for further insight into the graphene to establish structure-property relation. Topological data analysis has been carried out using a two-dimensional plot that is generated using platon using cif files of different forms of graphene.

Keywords: Monte-Carlo analysis; molecular modelling; crystal structure; modulus; graphene.

DOI: 10.1504/IJCMSSE.2022.127980

International Journal of Computational Materials Science and Surface Engineering, 2022 Vol.11 No.2, pp.73 - 83

Received: 09 Aug 2021
Accepted: 27 Jun 2022
Published online: 22 Dec 2022 *

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