Tribology at the atomic scale with density functional theory

润滑油 密度泛函理论 摩擦学 纳米技术 材料科学 领域(数学) 量子 原子单位 分子动力学 比例(比率) 机械工程 物理 计算化学 化学 工程类 复合材料 量子力学 数学 纯数学
作者
Hande Üstünel,Daniele Toffoli
出处
期刊:Electronic structure [IOP Publishing]
卷期号:4 (2): 023002-023002 被引量:8
标识
DOI:10.1088/2516-1075/ac7188
摘要

Abstract Understanding the quantum mechanical origins of friction forces has become increasingly important in the past decades with the advent of nanotechnology. At the nanometer scale, the universal Amontons–Coulomb laws cease to be valid and each interface requires individual scrutiny. Furthermore, measurements required to understand friction at the atomic scale are riddled with artificial factors such as the properties of the friction force microscope, effect of the environment, and the type of the substrate. It therefore proves difficult to isolate the actual behavior of interfaces from these effects. Electronic structure methods are an indispensable tool in understanding the details of interfaces, their interactions with lubricants, the environment and the support. In particular, density functional theory (DFT) has given large contributions to the field through accurate calculations of important properties such as the potential energy surfaces, shear strengths, adsorption of lubricant materials and the effect of the substrate. Although unable to tackle velocity- or temperature-dependent properties for which classical molecular dynamics is employed, DFT provides an affordable yet accurate means of understanding the quantum mechanical origins of the tribological behavior of interfaces in a parameter-free manner. This review attempts to give an overview of the ever-increasing literature on the use of DFT in the field of tribology. We start by summarizing the rich history of theoretical work on dry friction. We then identify the figures-of-merit which can be calculated using DFT. We follow by a summary of bulk interfaces and how to reduce friction via passivation and lubricants. The following section, namely friction involving two-dimensional materials is the focus of our review since these materials have gained increasing traction in the field thanks to the advanced manufacturing and manipulation techniques developed. Our review concludes with a brief touch on other interesting examples from DFT tribology literature such as rolling friction and the effect of photoexcitation in tribology.
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