中文摘要：

分子的动力学(MD ) 模拟被执行描绘 M 的机械、热的回答。ZhouEmail：min.zhou@me.gatech.edu

英文摘要：

t Molecular dynamics （MD） simulations are carried out to characterize the mechanical and thermal responses of [011^-1]-oriented ZnO nanobelts with lateral dimensions of 21.22A × 18.95 A, 31.02A× 29.42 A, and40.81A ×39.89A over the temperature range of 300-1000 K. The Young＇s modulus and thermal conductivity of the nanobelts are evaluated. Significant surface effects on properties due to the highsurface-to-volume ratios of the nanobelts are observed. For the mechanical response, surface-stress-induced internal stress plays an important role. For the thermal response, surface scattering of phonons dominates. Calculations show that the Young＇s modulus is higher than the corresponding value for bulk ZnO and decreases by -33% as the lateral dimensions increase from 21.22 A × 18.95A to 40.81 A × 39.89A. The thermal conductivity is one order of magnitude lower than the corresponding value for bulk ZnO single crystal and decreases with wire size. Specifically, the conductivity of the 21.22 A × 18.95 A belt is approximately （31-18）% lower than that of the 40.81 A × 39.89 A belt over the temperature range analyzed. A significant dependence of properties on temperature is also observed, with the Young＇s modulus decreasing on average by 12% and the conductivity decreasing by 50% as temperature increases from 300 K to 1000 K.