固体界面摩擦性能高通量计算平台

随着摩擦研究深入至电子尺度，取得了许多瞩目的研究成果，比如压力诱导超滑等新颖机制为实现超滑带来了全新可能。然而，固体界面摩擦性能的计算长期受限于人工操作繁琐、效率低下的问题，从模型构建到数据后处理均需大量人力投入。据统计，单个界面体系的摩擦性能计算约需60小时人工时间，严重制约了该领域的研究进展。针对这一瓶颈，中国科学院兰州化学物理研究所数据中心于2022年率先开发了固体界面摩擦性能高通量计算平台LICP-FPHTC-Platform。该平台实现了全流程自动化操作，涵盖建模、计算任务提交与管理、数据后处理等关键环节，能够自动提取计算结果、拟合数据、绘制势能面，并最终输出摩擦力与摩擦系数。通过这一平台，固体界面摩擦性能研究正式步入自动化、高通量计算的新阶段。经过3年的技术内部调试与改进，实现了平台的稳定运行，现开源此平台，服务领域同行。</p>

As research on tribology delves into the electronic scale, numerous remarkable research achievements have been attained. For example, novel mechanisms such as pressure-induced superlubricity have provided brand-new possibilities for achieving superlubricity. However, the calculation of tribological properties at solid interfaces has long been restricted by the issues of cumbersome manual operations and low efficiency, requiring substantial manpower input from model construction to data post-processing. According to statistics, the calculation of tribological properties for a single interface system takes approximately 60 hours of manual labor, which severely restricts the research progress in this field. To address this bottleneck, the Data Center of Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences took the lead in developing the high-throughput computing platform for solid interface tribological properties, LICP-FPHTC-Platform, in 2022. This platform enables full-process automated operations, covering key links including modeling, submission and management of computing tasks, and data post-processing. It can automatically extract calculation results, fit data, plot potential energy surfaces, and finally output friction force and friction coefficient. Through this platform, research on tribological properties at solid interfaces has officially entered a new stage of automated and high-throughput computing. After three years of in-house technical debugging and improvement, the stable operation of the platform has been realized. Now this platform is open-sourced to serve peers in this field.

搜集汇总

背景与挑战

背景概述

该数据集是一个固体界面摩擦性能高通量计算平台，实现了从建模到数据后处理的全流程自动化操作，显著提高了计算效率，适用于材料科学领域的研究。