(上海工程技術(shù)大學(xué)材料工程學(xué)院，上海201620)
摘 要: 采用分子動力學(xué)軟件對含不同晶界的石墨烯進(jìn)行模擬，研究壓應(yīng)力條件下對稱傾斜晶界對石墨烯彎曲程度及彎曲形狀的影響，比較不同晶界處的勢能大小，并與完美的石墨烯進(jìn)行對比。結(jié)果表明：壓應(yīng)力條件下含晶界的石墨烯彎曲程度比完美石墨烯的大，且完美石墨烯的彎曲位置和彎曲半徑都與含晶界石墨烯不一樣。晶界處的勢能比完美石墨烯的大，晶界上五元環(huán)的勢能比七元環(huán)的大。此外，多層完美石墨烯在壓應(yīng)力下的變形行為也不盡相同，除了8層石墨烯的最大聚集層數(shù)為4層；3~9層石墨烯的最大聚集層數(shù)均為3層。
關(guān)鍵字: 石墨烯；晶界；壓應(yīng)力；分子動力學(xué)模擬
（School of Materials Engineering, Shanghai University of Engineering Science, Shanghai 201620, China）
Abstract:The molecular dynamic model was used to simulate graphene with different grain boundaries. By this way the influence of symmetric tilt grain boundary (GB) on the bend degree and deformation of graphene was studied under compressive stress, and the potential of graphene with different grain boundaries was compared. Simultaneously, the perfect graphene model was also considered. The results show that the bend degree of graphene with GB is bigger than those of the perfect graphene under compressive stress, the bending position and the bending radius of perfect graphene are different from those of graphene with GB. The potential energy of the graphene on GB is higher than that of the surrounding, and the potential energy of pentagon ring is bigger than that of the heptagon ring. Moreover, the deformation behavior of multi-layer perfect graphene is different. Under compressive stress, the maximum gathering layer for three to nine-layer graphene is three layers, while that for eight-layer graphene is four.
Key words: graphene; grain boundary; compressive stress; molecular dynamics simulation
