Thermal-Mechanical and Thermodynamic Properties of Graphene Sheets using a Modified Nosé-Hoover Thermostat
Ching-Feng Yu1, Wen-Hwa Chen1,2, Kun-Ling Chen1, Hsien-Chie Cheng2,3
CMC-Computers, Materials & Continua, Vol.36, No.2, pp. 203-229, 2013, DOI:10.3970/cmc.2013.036.203
Abstract The investigation assesses the thermal-mechanical and thermodynamic properties of various graphene sheets using a modified Nosé-Hoover (NH) thermostat method incorporated with molecular dynamics (MD) simulation. The investigation begins with an exploration of their thermal-mechanical properties at atmospheric pressure, including Young’s modulus, shear modulus, Poisson’s ratio, specific heats and linear and volumetric coefficients of thermal expansion (CTE). Two definitions of the line change ratio (ΔL/L) are utilized to determine the linear CTE of graphene sheets, and the calculations are compared with each other and data in the literature. To estimate the volumetric CTE values, the Connolly… More >