压应力条件下不同晶界对石墨烯弯曲变形的影响

来源期刊：中国有色金属学报2015年第12期

论文作者：喻娟 张效迅 吉建莎 黄丹 习武

文章页码：3452 - 3461

关键词：石墨烯；晶界；压应力；分子动力学模拟

Key words：graphene; grain boundary; compressive stress; molecular dynamics simulation

摘    要：采用分子动力学软件对含不同晶界的石墨烯进行模拟，研究压应力条件下对称倾斜晶界对石墨烯弯曲程度及弯曲形状的影响，比较不同晶界处的势能大小，并与完美的石墨烯进行对比。结果表明：压应力条件下含晶界的石墨烯弯曲程度比完美石墨烯的大，且完美石墨烯的弯曲位置和弯曲半径都与含晶界石墨烯不一样。晶界处的势能比完美石墨烯的大，晶界上五元环的势能比七元环的大。此外，多层完美石墨烯在压应力下的变形行为也不尽相同，除了8层石墨烯的最大聚集层数为4层；3~9层石墨烯的最大聚集层数均为3层。

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.