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建立了基于第一性原理方法研究二维材料界面摩擦的高通量计算程序, 该程序实现了自动化批量建模、批量提交任务、多任务并发计算, 以及计算结果自动收集、处理和图像绘制, 使用该程序可以节省时间. 采用此程序计算了不同层间距离下双层氮化硼和双层石墨烯的滑移势能面, 及层间界面摩擦力和摩擦系数. 研究发现, 随着层间距离减小, 双层氮化硼界面的平均摩擦力近似线性增大, 摩擦系数为0.11—0.17, 双层石墨烯界面摩擦力先增大后减小再增大, 其摩擦系数在12 nN载荷下达到最小值(0.014), 这些结果与已有研究结果一致, 验证了该计算程序的可靠性. 此外还研究了表面氢化和氟化对双层氮化硼界面摩擦的影响, 发现氟化氮化硼/氮化硼界面的摩擦系数更低.Friction generally occurs in the relative motion or the contact interface with the trend of relative motion, which impedes the relative motion and produces energy loss. Micro-scale friction is different from the macro-scale friction due to surface effects and other factors. It is necessary to study the friction behavior on a nano-scale. First-principles method is an important way to study and understand friction on a nano-scale. Nevertheless, the constructing of nearly a thousand models and the processing of a large number of data are very time consuming. In this paper, we establish a high-throughput computational program based on the first-principles method to study the interfacial friction of two-dimensional materials. The program realizes modeling, submitting computation tasks, multi-task concurrent calculation, data collection and processing, and image rendering of calculation results. All of these are done in batch automatically, which greatly saves researchers’ time. In this work, this program is used to simulate the normal load by changing the distance between layers and calculate the potential energy surface of BN/BN and graphene/graphene bilayer sliding systems at a series of interlayer distances, as well as the interlayer friction forces and friction coefficients. The study finds that with the decrease of the interlayer distance, the averaged friction force at BN/BN interface increases approximately linearly, and the friction coefficient is in a range of 0.11–0.17. The friction force at graphene/graphene interface first increases, then decreases, and increases again. The friction coefficient reaches a minimum value (0.014) under a load of 12 nN, and these results are consistent with the previous results, verifying the reliability of the calculation program. In addition, we investigate the effect of surface hydrogenation and fluorination on the tribological property of the BN bilayer and find that the friction at the fluorinated BN/BN interface decreases, which is attributed to the smaller charge transfer at interface. Although the high-throughput calculation method realizes the automation and high-throughput calculation of tribological property at solid interface, there are still some limitations. Firstly, the effect of interlaminar bending is not considered in the process of interlaminar relative sliding. Secondly, the essence of the calculation result is static friction, rather than dynamic friction. In addition, the method does not consider the influence of temperature.
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Keywords:
- first-principles method/
- high-throughput calculation/
- potential energy surface/
- friction coefficient
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