Wen-Hwa Chen1,2, Chun-Hung Wu1, Hsien-Chie Cheng3,4,5
CMC-Computers, Materials & Continua, Vol.25, No.3, pp. 195-214, 2011, DOI:10.3970/cmc.2011.025.195
Abstract The study aims at investigating the linear and volumetric thermal expansion coefficients (CTEs) at temperature below the Debye temperature and phase transformation behaviors at atmospheric pressure of carbon fullerenes, i.e., C60, C70 and C80, through a modified Nosé-Hoover (NH) thermostat method incorporated with molecular dynamics (MD) simulation. The calculated results are compared with those obtained from the standard NH and "massive" NHC (MNHC) thermostats and also with the literature experimental and theoretical data. Results show that at temperature below the Debye temperature, the CTEs of the fullerene molecules would significantly decrease with a decreasing temperature and tend to become negative… More >
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