Topological data analysis and comparison of physical parameters of different forms of graphene. (17th December 2022)

• Record Type: Journal Article
• Authors: Karthik, J.; Jose, Navya; Kumar, Mahesh; Somashekar, Rudrappa
• Is Part Of: International journal of computational materials science and surface engineering. Volume 11:Number 2(2022)
• Page Start: 73
• Page End: 83
• Publication Date: 2022-12-17
• Subjects: Monte-Carlo analysis -- molecular modelling -- crystal structure -- modulus -- graphene; Surfaces (Technology) -- Periodicals; Materials -- Computer simulation -- Periodicals; Materials -- Mathematical models -- Periodicals; 620.110151
• Languages: English
• ISSNs: 1753-3465

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.