基于第一性原理的固体界面摩擦学性能高通量计算研究  

High Throughput Computing Method Based on the FirstPrinciples for the Solid Interface Tribological Properties

作　　者：何文豪 鲁志斌[1] 范晓丽[2] 周峰[1] 刘维民[1] HE Wenhao;LU Zhibin;FAN Xiaoli;ZHOU Feng;LIU Weimin(State Key Laboratory of Solid Lubrication,Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences,Gansu Lanzhou 730000 China;State Key Laboratory of Solidification Processing,Center for Advanced Lubrication and Seal Materials,School of Material Science and Engineering,Northwestern Polytechnical University,haanxi Xian 710000,China)

机构地区：[1]中国科学院兰州化学物理研究所固体润滑国家重点实验室,甘肃兰州730000 [2]西北工业大学材料学院先进润滑与密封材料中心凝固技术国家重点实验室,陕西西安710000

出　　处：《摩擦学学报》2022年第3期493-500,共8页Tribology

基　　金：国家重点研发计划(2018YFB0703801)资助。

摘　　要：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1000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.Tribology mainly studies the friction,lubrication and wear behaviors and mechanisms between interfaces with relative motion or with relative motion trend,which involves the fields of physics,chemistry,material science,etc.There are many factors affecting the interface friction performance,mainly including interface properties,load,service environment and service temperature,etc.Therefore,it is very necessary to employ the computer simulation technologies,such as density functional theory(DFT),molecular dynamics(MD)and finite element analysis(FEA)to investigate the friction,because one need to comprehensively consider various factors to understand friction.Among them,the DFT method is an important mean to understand friction properties and explain friction experimental phenomena.Based on DFT calculations,our research group had proposed a new strategy to realize super lubrication,which was the pressure-induced super lubrication.However,the model construction and data post-processing wasted a lot of time in the process of friction calculations with DFT.Therefore,it was very necessary to propose a highthroughput DFT calculation method which can automatically calculate the tribological properties of solid interface.Although a high-throughput DFT calculation method for solid interface tribological performance had been proposed by Paolo Restuccia et al,this method can only work under zero load.The friction performance in the wide load range can better reflect the actual situation and explain the experimental phenomena.In this study,we built a high-throughput DFT computing method,which can automatically calculate solid interface tribological performance under any loads.This method not only realized the high-throughput calculations,which can calculate more than 1000 systems in parallel,but also realized automation,which can automatically construct computing models,submit and manage computing tasks,and intelligently analyze computing data and finally output the potential energy surface(PES),friction force and friction coef

关 键 词：高通量 第一性原理计算 势能面 摩擦力 摩擦系数 

分 类 号：TH117.22[机械工程—机械设计及理论]