Molecular dynamics （MD） simulations were performed to stretch the rectangular graphene sheets doped with silicon, nitrogen or boron atoms. Young＇s modulus, ultimate stress （strain） and energy absorption were meas...Molecular dynamics （MD） simulations were performed to stretch the rectangular graphene sheets doped with silicon, nitrogen or boron atoms. Young＇s modulus, ultimate stress （strain） and energy absorption were measured for the graphene sheets with the doping concentration （DC） ranging from 0 to 5%. The emphasis was placed on the distinct effects of each individual dopant on the fundamental mechanical properties of graphene. The results indicated that incorpo- rating the dopants into graphene led to an almost linear decrease in Young＇s modulus. Monotonic reductions in ultimate strength, ultimate strain and energy absorption were also observed. Such doping effects were found to be most significant for silicon, less pronounced for boron, and small or negligible for nitrogen. The outputs provide an important guidance for the development and optimization of novel nanoscale devices, and facilitate the development of graphene-based M/NEMS.展开更多
基金Project supported by the Natural Science Foundation of Jiangsu Province(Nos.BK2011490 and BK20151336)Program of Talents in Innovation and Entrepreneurship of Jiangsu Province and the National Natural Science Foundation of China(No.21204031)
文摘Molecular dynamics （MD） simulations were performed to stretch the rectangular graphene sheets doped with silicon, nitrogen or boron atoms. Young＇s modulus, ultimate stress （strain） and energy absorption were measured for the graphene sheets with the doping concentration （DC） ranging from 0 to 5%. The emphasis was placed on the distinct effects of each individual dopant on the fundamental mechanical properties of graphene. The results indicated that incorpo- rating the dopants into graphene led to an almost linear decrease in Young＇s modulus. Monotonic reductions in ultimate strength, ultimate strain and energy absorption were also observed. Such doping effects were found to be most significant for silicon, less pronounced for boron, and small or negligible for nitrogen. The outputs provide an important guidance for the development and optimization of novel nanoscale devices, and facilitate the development of graphene-based M/NEMS.
