基于第一性原理的固体界面摩擦学性能高通量计算研究

基于第一性原理提出了自动构建计算构型-自动提交计算任务-智能分析计算数据的固体界面摩擦性能自动化计算方法，并通过并发-并行同时计算约1 000个计算任务，实现了固体界面摩擦性能的高通量计算. 以石墨烯/石墨烯滑动体系为例，测试了高通量计算方法的可靠性. 结果表明：通过该方法计算的势能面与文献中使用传统方法计算的势能面一致，摩擦系数也与试验结果相符合，从而验证了该方法的可靠性. 该方法能够极大地节约科研人员使用第一性原理研究固体界面摩擦性能所需的时间.Based on first-principles theory, an automated computational framework for solid interfacial friction performance was proposed, which enables automatic construction of computational configurations, automated submission of computational tasks, and intelligent analysis of computational data. By performing concurrent-parallel computation of approximately 1,000 computational tasks, high-throughput calculation of solid interfacial friction performance was realized. Taking the graphene/graphene sliding system as a case study, the reliability of the proposed high-throughput computational method was tested. The results demonstrate that the potential energy surface calculated via this method is consistent with that obtained using traditional computational methods reported in the literature, and the friction coefficient also aligns with the experimental results, thus verifying the reliability of the proposed approach. This method can greatly reduce the time required for researchers to study solid interfacial friction performance through first-principles methods.

搜集汇总

背景与挑战

背景概述

该数据集基于第一性原理开发了一种固体界面摩擦性能的高通量计算方法，通过并发-并行计算约1000个任务，显著提高了研究效率。以石墨烯/石墨烯体系为例验证了方法的可靠性，计算得到的势能面和摩擦系数与传统方法和实验结果一致。