Carbon Fluoride, CF<sub><i>x</i></sub>: Structural Diversity as Predicted by First Principles

Goyenola, Cecilia; Stafström, Sven; Schmidt, Susann; Hultman, Lars; Gueorguiev, Gueorgui Kostov

doi:10.1021/jp500653c

Cited by 42 publications

(42 citation statements)

References 41 publications

(104 reference statements)

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“…Goyenola et al reported that C and F could only form a single bond. The formed C-F bond sticks out of the C-C network and disrupts the local carbon microstructure by reducing the formation of large rings and chains [19]. Consequently, the sp 3 carbon transforms to sp 2 carbon.…”

Section: Film Structure By Raman Spectroscopymentioning

confidence: 99%

Effects of Fluorine and Silicon Incorporation on Tribological Performance of Diamond-Like Carbon Films

Jongwannasiri¹,

Yoshida²,

Watanabe³

2019

MSA

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Diamond-like carbon (DLC) is a metastable amorphous film that exhibits unique properties. However, a number of limitations exist regarding the use of DLC, for instance, its tribological characteristics. In this article, the fluorine and silicon incorporated diamond-like carbon (F-DLC and Si-DLC) films are studied, taking into account the tribological properties of these films compared with pure DLC. The structures of the films were characterized using Auger electron spectroscopy and Raman spectroscopy. The hardness and elastic modulus were evaluated by nanoindentation hardness testing. The friction behavior was assessed using ball-on-disk friction testing and optical microscopy. The results indicated that the deposited DLC films contained 0.6-2.1 at.% F and 26.7-38.4 at.% Si. A decrease in the hardness and elastic modulus was obtained as F increased in content, which was the opposite of the behavior observed in the Si-DLC films. This was due to the shifting in the G-peak position, which is related to the sp 3 bonding fraction in the film. When measured in ambient air, the addition of Si into the DLC film strongly influenced the friction coefficient, whereas doping with F only slightly influenced the films, as evidenced by their wear scars. In addition, only a 26.7 at.% Si-DLC film showed a very low friction coefficient when measured in dry air. This was attributed to the formation of silicon-rich transfer layer on the ball surfaces. Therefore, the addition of Si with 26.7 at.% content to a DLC film can be considered beneficial for improving tribological performance.

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Section: Film Structure By Raman Spectroscopymentioning

confidence: 99%

Effects of Fluorine and Silicon Incorporation on Tribological Performance of Diamond-Like Carbon Films

Jongwannasiri¹,

Yoshida²,

Watanabe³

2019

MSA

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“…In this thesis, I considered the carbon/fluorine system following the principles of the synthetic growth concept. All the modeling results have been published in scientific journals [56,[114][115][116], and are appended to the thesis as Paper III, Paper IV, Paper V, and Paper VI. Highlights of these results are:…”

Section: Carbon Fluoride Cf Xmentioning

confidence: 99%

Nanostructured carbon-based thin films : prediction and design

Goyenola¹

2015

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Carbon-based thin films are a vast group of materials of great technological importance. Thanks to the different bonding options for carbon, a large variety of structures (from amorphous to nanostructured) can be achieved in the process of film synthesis. The structural diversity increases even more if carbon is combined with relatively small quantities of atoms of other elements. This results in a set of materials with many different interesting properties for a wide range of technological applications.This doctoral thesis is about nanostructured carbon-based thin films. In particular, the focus is set on theoretical modeling, prediction of structural features and design of sulfocarbide (CS x ) and carbon fluoride (CF x ) thin films.The theoretical approach follows the synthetic growth concept (SGC) which is based on the density functional theory. The SGC departure point is the fact that the nanostructured films of interest can be modeled as assemblies of low dimensional units (e.g., finite graphene-like model systems), similarly to modeling graphite as stacks of graphene sheets. Moreover, the SGC includes a description of the groups of atoms that act as building blocks (i.e., precursor species) during film deposition, as well as their interaction with the growing film.This thesis consists of two main parts: Prediction: In this work, I show that nanostructured CS x thin films can be expected for sulfur contents up to 20 atomic % with structural characteristics that go from graphite-like to fullerene-like (FL). In the case of CF x thin films, I found that a diversity of structures can be formed depending on the fluorine concentration. Short-range ordered structures, such as FL structure, can be expected for low concentrations (up to 5 atomic %). For increasing fluorine concentration, diamond-like and polymeric structures should predominate. As a special case, I also studied the ternary system CS x F y . The calculations show that CS x F y thin films with nanostructured features should be possible to synthesize at low sulfur and fluorine ([S + F] < 10 at.%) concentrations and the structural characteristics can be described and explained in terms of the binaries CS x and CF x .Design: The carbon-based thin films predicted in this thesis were synthesized by reactive magnetron sputtering. My modeling results regarding structure, composition, and analysis of precursor species (availability and role during deposition process) were successfully combined with the experimental techniques in the quest for thin films with desired structural features. They were used as guidance for the depositions and to understand the properties of the resulting thin films. v vi Populärvetenskaplig sammanfattningMaterialvetenskapär ett stort tvärvetenskapligt forskningsfält som handlar om att upptäcka och konstruera nya material såväl som att förbättra befintliga. Allting vi använder i vårt dagliga liv, från kläder till tekniska apparater,är skapat för att tillgodose vissa krav ochär ett resultat av att många människor har invester...

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“…This study focuses on investigating the nanomechanical properties of Co thin films deposited on glass substrates using magnetron sputtering at ambient conditions. In order to manipulate the film microstructures and their influences on the mechanical properties, the films were deliberately annealed at various temperatures ranging from 300 to 800 • C. It is noted that the recently developed density functional theory-based synthetic growth concept can also provide efficient means for analyzing and modeling the chemical composition independently for thin films prepared by vapor-phase deposition techniques, such as the magnetron sputtering used in the present study [32]. The structural features and nanomechanical properties of all Co thin films were characterized by X-ray diffraction (XRD) and nanoindentation, respectively.…”

Section: Introductionmentioning

confidence: 99%

Influence of Post-Annealing on the Structural and Nanomechanical Properties of Co Thin Films

Hwang

Pan

et al. 2020

Micromachines

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The correlations between the microstructure and nanomechanical properties of a series of thermal annealed Co thin films were investigated. The Co thin films were deposited on glass substrates using a magnetron sputtering system at ambient conditions followed by subsequent annealing conducted at various temperatures ranging from 300 • C to 800 • C. The XRD results indicated that for annealing temperature in the ranged from 300 • C to 500 • C, the Co thin films were of single hexagonal close-packed (hcp) phase. Nevertheless, the coexistence of hcp-Co (002) and face-centered cubic (fcc-Co (111)) phases was evidently observed for films annealed at 600 • C. Further increasing the annealing temperature to 700 • C and 800 • C, the films evidently turned into fcc-Co (111). Moreover, significant variations in the hardness and Young's modulus are observed by continuous stiffness nanoindentation measurement for films annealed at different temperatures. The correlations between structures and properties are discussed.

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Carbon Fluoride, CF_x: Structural Diversity as Predicted by First Principles

Cited by 42 publications

References 41 publications

Effects of Fluorine and Silicon Incorporation on Tribological Performance of Diamond-Like Carbon Films

Effects of Fluorine and Silicon Incorporation on Tribological Performance of Diamond-Like Carbon Films

Nanostructured carbon-based thin films : prediction and design

Influence of Post-Annealing on the Structural and Nanomechanical Properties of Co Thin Films

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Carbon Fluoride, CFx: Structural Diversity as Predicted by First Principles

Cited by 42 publications

References 41 publications

Effects of Fluorine and Silicon Incorporation on Tribological Performance of Diamond-Like Carbon Films

Effects of Fluorine and Silicon Incorporation on Tribological Performance of Diamond-Like Carbon Films

Nanostructured carbon-based thin films : prediction and design

Influence of Post-Annealing on the Structural and Nanomechanical Properties of Co Thin Films

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Carbon Fluoride, CF_x: Structural Diversity as Predicted by First Principles