Shear-induced diamondization of multilayer graphene structures: A computational study

Date
2020-05-19
Authors
Paul, Shiddartha
Momeni, Kasra
Levitas, Valery
Levitas, Valery
Major Professor
Advisor
Committee Member
Journal Title
Journal ISSN
Volume Title
Publisher
Altmetrics
Authors
Research Projects
Organizational Units
Aerospace Engineering
Organizational Unit
Ames Laboratory
Organizational Unit
Mechanical Engineering
Organizational Unit
Journal Issue
Series
Department
Aerospace EngineeringAmes LaboratoryMechanical Engineering
Abstract

Diamond is the hardest superhard material with excellent optoelectronic, thermomechanical, and electronic properties. Here, we have investigated the possibility of a new synthesis technique for diamane and diamond thin films from multilayer graphene at pressures far below the graphite→diamond transformation pressure. We have used the Molecular Dynamics technique with reactive force fields. Our results demonstrate a significant reduction (by a factor of two) in the multilayer graphene→diamond transformation stress upon using a combined shear and axial compression. The shear deformation in the multilayer graphene lowers the phase transformation energy barrier and plays the role of thermal fluctuations, which itself promotes the formation of diamond. We revealed a relatively weak temperature dependence of the transformation strain and stresses. The transformation stress vs. strain curve for the bulk graphite drops exponentially for finite temperatures.

Comments

This is a manuscript of an article published as Paul, Shiddartha, Kasra Momeni, and Valery Levitas. "Shear-induced diamondization of multilayer graphene structures: A computational study." Carbon (2020). DOI: 10.1016/j.carbon.2020.05.038. Posted with permission.

Description
Keywords
Citation
DOI
Collections