Abstract
Based on the first principles calculation combined with quasi-harmonic approximation in this work, we focus on the analysis of temperature dependent lattice geometries, thermal expansion coefficients, elastic constants, and ultimate strength of graphene and graphyne. For the linear thermal expansion coefficient, both graphene and graphyne show a negative region in the low temperature regime. This coefficient increases up to be positive at high temperatures. Graphene has superior mechanical properties with Young's modulus E = 350.01 N/m and ultimate tensile strength of 119.2 GPa at room temperature. Based on our analysis, it is found that graphene's mechanical properties have strong resistance against temperature increase up to 1000 K. Graphyne also shows good mechanical properties with Young's modulus E = 250.9 N/m and ultimate tensile strength of 81.2 GPa at room temperature, but graphyne's mechanical properties have a weaker resistance with respect to the increase of temperature than that of graphene.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
