The Unusual Tribological Properties of Graphene/Antimonene Heterojunctions: A First-Principles Investigation

The extremely low friction between incommensurate two-dimensional (2D) materials has drawn more attention in the recent years. Structural superlubricity is a fascinating tribological phenomenon that is achieved in 2D heterojunctions despite the aligned or misaligned contacts that occur due to the disappearance of the lateral interactions between two incommensurate contacting surfaces. In this study, using the first-principles method, we report the computational realization of structural superlubricity for graphene/antimonene heterojunctions at the nanoscale. The calculated results clearly demonstrate that structural superlubricity between graphene and antimonene monolayers could be achieved under the misaligned contacts. The structural superlubricity is mainly attributed to lower work of separation, which maintains superlow friction coefficients.

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Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

Journal of Materials Chemistry C ◽

10.1039/d1tc05297g ◽

2021 ◽

Author(s):

Bohayra Mortazavi ◽

Masoud Shahrokhi ◽

Xiaoying Zhuang ◽

Alexander V. Shapeev ◽

Timon Rabczuk

Keyword(s):

First Principles ◽

Thermal Transport ◽

2D Materials ◽

Layered Materials ◽

Photocatalytic Properties ◽

Two Dimensional ◽

First Principles Calculations

In the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and penta-PdPSe layered materials have been fabricated. In this work, we conduct first-principles calculations to explore the...

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Low-friction mechanism of silicon carbide and cemented carbide in water

Proceedings of the Institution of Mechanical Engineers Part J Journal of Engineering Tribology ◽

10.1177/1350650120928689 ◽

2020 ◽

pp. 135065012092868

Author(s):

Fei Guo ◽

Fan Wu ◽

Fangyong Wu ◽

Yuming Wang

Keyword(s):

Silicon Carbide ◽

Tribological Properties ◽

Rotation Speed ◽

Hydrodynamic Lubrication ◽

Cemented Carbide ◽

Matched Pairs ◽

Low Friction ◽

Friction Mechanism ◽

Friction Coefficients ◽

Test Conditions

The tribological properties of self-mated silicon carbide, self-mated cemented carbide, and cemented carbide/silicon carbide under water lubrication were studied. The three matched pairs could achieve low-friction coefficients (0.01–0.03) under certain test conditions. Additionally, the dependence of the friction coefficients on the rotation speed and load were measured. By combining these results with the observed surface topography and wear measurements, it was determined that the three matched pairs were in the hydrodynamic lubrication. In addition, combined with experiments in ethylene glycol and PAO40, it was shown that the actual viscosity of the lubricant had a significant influence on the realization of low friction. Furthermore, matching materials had an influence on the tribological properties, which may be related to the surface wettability of the lubricant.

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Hydrogenation as a source of superconductivity in two-dimensional TiB2

International Journal of Modern Physics C ◽

10.1142/s0129183121500571 ◽

2021 ◽

pp. 2150057

Author(s):

Hui Wang ◽

Chen Pan ◽

Sheng-Yan Wang ◽

Hong Jiang ◽

Yin-Chang Zhao ◽

...

Keyword(s):

Perturbation Theory ◽

Vibration Frequency ◽

First Principles ◽

Density Functional ◽

Tensile Strain ◽

2D Materials ◽

Two Dimensional ◽

First Principles Calculations ◽

Density Functional Perturbation Theory ◽

Potential Applications

Using first-principles calculations based on density functional perturbation theory, we demonstrate hydrogenation-induced superconductivity in monolayer TiB2H. Hydrogen adatoms destroy the Dirac state of monolayer TiB2 and monolayer TiB2H has a high vibration frequency. Monolayer TiB2H is a phonon-mediated superconductor. Monolayer TiB2H has a predicted [Formula: see text] of 8[Formula: see text]K, which further increases under external tensile strain. Thus, this study extends our understanding of superconductivity in two-dimensional (2D) materials and its potential applications.

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Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05342a ◽

2018 ◽

Vol 20 (43) ◽

pp. 27611-27620 ◽

Cited By ~ 12

Author(s):

Armin Taheri ◽

Carlos Da Silva ◽

Cristina H. Amon

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Tensile Strain ◽

2D Materials ◽

Two Dimensional ◽

First Principles Study ◽

Biaxial Tensile ◽

Biaxial Tensile Strain ◽

Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

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Effect of compressive strain on the Hertzian contact of self-mated fluorinated carbon films

RSC Advances ◽

10.1039/c5ra06569k ◽

2015 ◽

Vol 5 (52) ◽

pp. 41604-41607 ◽

Cited By ~ 8

Author(s):

Renhui Zhang ◽

Liping Wang

Keyword(s):

First Principles ◽

Compressive Strain ◽

Carbon Films ◽

Hertzian Contact ◽

Low Friction ◽

Friction Mechanism ◽

Fluorinated Carbon ◽

First Principles Method

The limitation of the low friction mechanism of self-mated fluorinated carbon films was well probed by the first-principles method.

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Tribological Properties of Mo-Si-B Alloys Doped with La2O3 and Tested at 293–1173 K

Materials ◽

10.3390/ma12122011 ◽

2019 ◽

Vol 12 (12) ◽

pp. 2011 ◽

Cited By ~ 1

Author(s):

Wenhu Li ◽

Taotao Ai ◽

Hongfeng Dong ◽

Guojun Zhang

Keyword(s):

High Temperature ◽

Tribological Properties ◽

Laser Scanning ◽

Wear Behavior ◽

Surface Oxidation ◽

Laser Scanning Microscopy ◽

Confocal Laser ◽

Low Friction ◽

Friction Coefficients ◽

Wear Rates

According to the stoichiometric ratios of Mo-10Si-7B, Mo-12Si-8.5B, Mo-14Si-9.8B, and Mo-25Si-8.5B, some new Mo-Si-B alloys doped with 0.3 wt % lanthanum (III) oxide (La2O3) were prepared via liquid-liquid (L-L) doping, mechanical alloying (MA), and hot-pressing (HP) sintering technology. The phase-composition and microstructure were investigated by X-ray diffraction (XRD) and scanning electron microscope (SEM). The worn surfaces of the plate specimens were studied by confocal laser scanning microscopy (CLSM). Then, the tribological properties of Mo-Si-B alloy doped with sliding plate specimens of 0.3 wt % La2O3 were investigated against the Si3N4 ball specimens. The friction coefficients of Mo-Si-B alloys decreased and the wear rates of the alloys increased with test load. The high-temperature friction and wear behavior of Mo-Si-B alloy are related to the surface-oxidation and contact-deformation of the alloy at a high temperature. The low friction coefficients and the reduced wear rates are thought to be due to the formation of low friction MoO3 films. MoO3 changed the contact state of the friction pairs and behaved as lubricating films.

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High mobility and enhanced photoelectric performance in two-dimensional ternary compounds NaCuX (X=S, Se, and Te)

Physical Chemistry Chemical Physics ◽

10.1039/d0cp05303a ◽

2020 ◽

Author(s):

Heming Li ◽

Xinxin Jiang ◽

Xuhui Xu ◽

Ge Xu ◽

Dongmei Li ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

2D Materials ◽

High Mobility ◽

Two Dimensional ◽

First Principles Calculations ◽

Ternary Compounds ◽

Photoelectric Performance ◽

Thin Structure

Two-dimensional (2D) materials have attracted great interests in the field of optoelectronics in recent years due to their atomically thin structure and various electronic properties. Based on the first-principles calculations...

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A first principles method to simulate electron mobilities in 2D materials

New Journal of Physics ◽

10.1088/1367-2630/16/10/105009 ◽

2014 ◽

Vol 16 (10) ◽

pp. 105009 ◽

Cited By ~ 35

Author(s):

Oscar D Restrepo ◽

Kevin E Krymowski ◽

Joshua Goldberger ◽

Wolfgang Windl

Keyword(s):

First Principles ◽

2D Materials ◽

First Principles Method

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Interaction of Pyrene Ligands with Neat and Defective Two Dimensional ZnO: A First Principles Study

MRS Advances ◽

10.1557/adv.2017.548 ◽

2017 ◽

Vol 2 (49) ◽

pp. 2799-2805

Author(s):

Velappa Jayaraman Surya ◽

Yuvaraj Sivalingam ◽

Velappa Jayaraman Sowmya ◽

Palani Elumalai ◽

Gabriele Magna ◽

...

Keyword(s):

Zinc Oxide ◽

Band Gap ◽

Research Group ◽

First Principles ◽

2D Materials ◽

Zno Nanorods ◽

Two Dimensional ◽

First Principles Calculations ◽

Comb Structure ◽

Finite Band

ABSTRACTMany heterogeneous and flat two dimensional (2D) materials with finite band gap have been researched for its suitability in exotic applications. For instance, zinc oxide (ZnO) with honey comb structure has optimum band gap that makes it eligible for opto-electronic applications. Recently, our research group have found that pyrene based tetratopic ligands (PTL) are suitable for functionalizing ZnO nanorods. In this study, neat and defective 2D ZnO layer is functionalized with different pyrene based ligands with various functional groups. First principles calculations are done and the degree of affinity of pyrene ligands towards neat and defective ZnO sheets is compared.

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