A First-Principles Study of Impurity-Enhanced Adhesion and Lubricity of Graphene on Iron Oxide Surface

Ta, Huong T. T.; Tieu, A. Kiet; Zhu, Hong Tao; Yu, Haibo; Tran, Nam V.

doi:10.1021/acs.jpcc.1c00046

Cited by 7 publications

(1 citation statement)

References 53 publications

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“…Many of these effects have also been investigated using DFT calculations. Among these are the effects of the supporting substrate (especially in the case of two-dimensional materials) [148][149][150], defects [151][152][153], finite size effects such as the existence of edges [154], properties of the AFM tip [155,156] and the surrounding environment [157] including the effect of moisture. During the lifetime of a realistic system with sliding, the lubricant interacts with the surfaces and within itself.…”

Section: Other Topicsmentioning

confidence: 99%

Tribology at the atomic scale with density functional theory

Üstünel

Toffoli

2022

Electron. Struct.

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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 indispensible 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 manifacturing 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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Section: Other Topicsmentioning

confidence: 99%

Tribology at the atomic scale with density functional theory

Üstünel

Toffoli

2022

Electron. Struct.

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Accurate Simulation for 2D Lubricating Materials in Realistic Environments: From Classical to Quantum Mechanical Methods

Hao,

Sun,

et al. 2024

Advanced Materials

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Abstract2D materials such as graphene, MoS2, and hexagonal BN are the most advanced solid lubricating materials with superior friction and anti‐wear performance. However, as a typical surface phenomenon, the lubricating properties of 2D materials are largely dependent on the surrounding environment, such as temperature, stress, humidity, oxygen, and other environmental substances. Given the technical challenges in experiment for real‐time and in situ detection of microscopic environment–material interaction, recent years have witnessed the acceleration of computational research on the lubrication behavior of 2D materials in realistic environments. This study reviews the up‐to‐date computational studies for the effect of environmental factors on the lubrication performance of 2D materials, summarizes the theoretical methods in lubrication from classical to quantum‐mechanics ones, and emphasizes the importance of quantum method in revealing the lubrication mechanism at atomic and electronic level. An effective simulation method based on ab initio molecular dynamics is also proposed to try to provide more ways to accurately reveal the friction mechanisms and reliably guide the lubricating material design. On the basis of current development, future prospects, and challenges for the simulation and modeling in lubrication with realistic environment are outlined.

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