典型二维润滑材料摩擦势能面数据集

<p class="ql-align-justify">该数据集拟包含典型二维润滑材料的摩擦势能面（等距、等载），数据通过中国科学院兰州化学物理研究所开发的固体界面摩擦性能第一性原理高通量计算平台（LICP-TPHTC-Platform）计算获取，计算方法详见文章《基于第一性原理的固体界面摩擦学性能高通量计算研究》(doi：10.16078/j.tribology.2021149)。文件夹用摩擦副命名，其中包含VASP计算输入文件（POSCAR，POTCAR，INCAR，KPOINTS）和LICP-FPHTC-Platform计算的摩擦势能面CHG_Energy_DengjuXXX.vasp和CHG_Energy_FzXXX.vasp，其中，DengjuXXX表示等距势能面，XXX表示界面间距（单位为埃），FzXXX表示等载势能面，XXX表示负载（单位：eV/A，负号表示压负载）。这两个文件可以直接在VESTA中可视化，VESTA中显示的能量单位是eV。这些势能面的数据可以直接用来计算体系的摩擦力，从而分析典型二维润滑材料的摩擦性能。</p>

This dataset intends to include the friction potential energy surfaces (equidistant and constant-load) of typical two-dimensional (2D) lubricating materials. The data were obtained via the first-principles high-throughput calculation platform for solid interface friction performance (LICP-TPHTC-Platform) developed by the Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences. The calculation method is detailed in the paper "First-principles-based high-throughput calculation study on tribological performance of solid interfaces" (doi: 10.16078/j.tribology.2021149). Folders are named after the friction pairs, and contain the VASP calculation input files (POSCAR, POTCAR, INCAR, KPOINTS) as well as the friction potential energy surface files CHG_Energy_DengjuXXX.vasp and CHG_Energy_FzXXX.vasp calculated by the LICP-FPHTC-Platform. Herein, DengjuXXX represents the equidistant potential energy surface, where XXX denotes the interface spacing (unit: Å); FzXXX represents the constant-load potential energy surface, where XXX denotes the load (unit: eV/A, the negative sign indicates compressive load). These two files can be directly visualized in VESTA, where the energy unit is eV. The data of these potential energy surfaces can be directly used to calculate the friction force of the system, thereby analyzing the friction performance of typical 2D lubricating materials.

搜集汇总

背景与挑战

背景概述

该数据集包含典型二维润滑材料的摩擦势能面（等距和等载），通过中国科学院兰州化学物理研究所开发的第一性原理高通量计算平台计算生成，数据可用于计算摩擦力并分析二维润滑材料的摩擦性能。数据集包括VASP输入文件和势能面文件，覆盖不同摩擦副，适用于材料科学、力学和物理学领域的研究。