Ab-initio-Modelling of the mechano-chemical Reactions of atmospheric Gases with tribologically loaded Carbon Anti-Wear Coatings

大气气体与摩擦负载碳抗磨涂层的机械化学反应的从头开始建模

• 批准号: 250640060
• 负责人: Professor Dr. Michael Moseler
• 金额: --
• 依托单位: Fraunhofer-Institut für Werkstoffmechanik (IWM)
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2014
• 资助国家: 德国
• 起止时间: 2013-12-31 至 2015-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/250640060?language=en
• 关键词: Ab; initio; Modelling; mechano; chemical

The goal of the proposed project is the elucidation of formation mechanisms, chemical structure and the mechanical properties of the amorphous third body, that forms after the running-in of hard carbon coatings under atmospheric and lubricated conditions. Large scale density functional theory calculations of the interaction of O2, N2, H2O, CO2, H2 and glycerol with the sp2- und sp1 amorphous layers that form during running-in will be conducted. The main emphasis of the simulational work will be on the mechano-chemical reactions, that are driven by the extreme plastic deformations in the zone between both frictional partners. Differences in the reactivities of the different molecules will be explained by an detailed analysis of the electronic structure of the tribosystems. We will search for trends and appropriate loading conditions in order to tune the formation of the H,N,O-a-C phases.

拟议项目的目标是阐明在大气和润滑条件下硬碳涂层磨合后形成的无定形第三体的形成机制、化学结构和机械性能。将进行O2、N2、H2O、CO2、H2和甘油与磨合过程中形成的sp2- und sp1非晶层的相互作用的大规模密度泛函理论计算。模拟工作的主要重点将是机械化学反应，这是由两个摩擦伙伴之间的区域中的极端塑性变形驱动的。不同分子的反应性的差异将通过对摩擦系统的电子结构的详细分析来解释。我们将寻找趋势和适当的加载条件，以调整H，N，O-a-C相的形成。

项目成果

Offset-corrected Δ -Kohn-Sham scheme for semiempirical prediction of absolute x-ray photoelectron energies in molecules and solids

用于分子和固体中绝对 X 射线光电子能量半经验预测的偏移校正 δ -Kohn-Sham 方案

• DOI: 10.1103/physrevb.94.041112
• 发表时间: 2016
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: M. Walter;M. Moseler;L. Pastewka
• 通讯作者: L. Pastewka