采用AIREBO势,通过分子动力学(MD)模拟,对锯齿型(Zigzag)和扶手型(Armchair)单层石墨炔薄膜的力学性能进行了研究.模拟结果表明石墨炔的平衡距离为3.42A,分子互作用势能为-153.5mJ/m3.用能量法和应力-应变曲线法分别计算杨氏模量和剪切模量.用能量法求解时,锯齿型石墨炔薄膜杨氏模量和剪切模量分别为531.2GPa和137.3GP,扶手型石墨炔薄膜分别为504.7GPa和126.5GPa;用应力-应变曲线法求解时,锯齿型石墨炔薄膜的杨氏模量和剪切模量分别为478.6GPa和128.3GPa,扶手型石墨炔薄膜分别为470.7GPa和120.5GPa.最后我们研究了温度对力学性能的影响.
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