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Crystals
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Thin Films and Coatings: Modeling Meets Experiment
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Thin Films and Coatings: Modeling Meets Experiment

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (30 April 2021) | Viewed by 7107

Special Issue Editor

Dr. David Holec

E-Mail Website
Guest Editor
Department of Materials Science, Montanuniversität Leoben, Leoben, Austria
Interests: atomistic modeling; DFT; multiscale/multimethod; coatings; intermetallics; nanoparticles
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Recent boosts in computational resources, as well as available methods, have made it possible for modeling to become a significant part of materials science. More and more often, modeling goes a step beyond being only “a reliable trend giver” guiding experiments, and computational results become quantitatively in agreement with experiments on all levels, from semi-empirical continuum models, over large-scale atomistic calculations using molecular dynamics and Monte Carlo methods, down to the electronic structure predictions.

In this Special Issue, we want to demonstrate the symbiosis between modeling and experiments. Contributions that show how modeling can efficiently guide experimental efforts, or how modeling can provide explanations beyond experimental reach are especially welcome.

As materials science is a very broad field, this Special Issue focuses on the field of thin films and coatings. Topics can include (but are not limited) to structural and mechanical properties of thin films, electronic structure and bonding, architecture, alloying, and defect design of superior materials, the kinetics of growth, and/or decomposition or surface-related phenomena.

We welcome original research papers, as well as reviews, covering recent progress and open problems in fields related to thin films and coatings, with a focus on “modeling meeting experimental investigations”.

Dr. David Holec
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Crystals is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • Atomistic modeling
  • Density functional theory
  • Continuum modeling
  • Coatings
  • Thin films
  • Structural properties
  • Thermal stability
  • Mechanical properties
  • Electronic structure
  • Surface kinetics

Published Papers (3 papers)

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Research

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16 pages, 2865 KiB  
Article
Characterization of Reactive Sputtered Chromium Oxynitride Coatings Developed on Glass Substrate
by Sushant Rawal, Kamlesh V. Chauhan and Nicky P. Patel
Crystals 2023, 13(8), 1262; https://doi.org/10.3390/cryst13081262 - 16 Aug 2023
Viewed by 723
Abstract
In this study, we investigate how changing the nitrogen flow rate, the length of time during deposition, and the intensity of pressure have an impact on the resulting chromium oxynitride coatings. Depending on the sputtering conditions, the X-ray diffraction analyses reveal different textures [...] Read more.
In this study, we investigate how changing the nitrogen flow rate, the length of time during deposition, and the intensity of pressure have an impact on the resulting chromium oxynitride coatings. Depending on the sputtering conditions, the X-ray diffraction analyses reveal different textures in the Cr2O3 and Cr2N phases. Films deposited with varying nitrogen flow rates and deposition durations experience compressive strains, whereas films produced with varying sputtering pressures witness tensile stresses. Film surface energies and contact angles were measured with a contact angle goniometer. Because of their hydrophobic properties, chromium oxynitride coatings may find use as water-repellent, self-cleaning surfaces. Chromium oxynitride films’ absorption and transmission curves were recorded using a UV-Vis-NIR spectrophotometer. The band gap of chromium oxynitride coatings reduces with a rise in the flow of nitrogen and sputtering time but widens with increasing deposition pressure. Full article
(This article belongs to the Special Issue Thin Films and Coatings: Modeling Meets Experiment)
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12 pages, 9477 KiB  
Article
Structure and Mechanical Properties of PVD and CVD TiAlSiN Coatings Deposited on Cemented Carbide
by Liying Wu, Lianchang Qiu, Yong Du, Fangfang Zeng, Qiang Lu, Zhuopeng Tan, Lei Yin, Liyong Chen and Jifei Zhu
Crystals 2021, 11(6), 598; https://doi.org/10.3390/cryst11060598 - 25 May 2021
Cited by 14 | Viewed by 2938
Abstract
This work reports the results of our investigation of the structure and mechanical properties of physical vapor deposition (PVD) and chemical vapor deposition (CVD) TiAlSiN coatings deposited on cemented carbide substrates. For the first time, a novel nanocomposite of Ti0.13Al0.85 [...] Read more.
This work reports the results of our investigation of the structure and mechanical properties of physical vapor deposition (PVD) and chemical vapor deposition (CVD) TiAlSiN coatings deposited on cemented carbide substrates. For the first time, a novel nanocomposite of Ti0.13Al0.85Si0.02N coating deposited from TiCl4-AlCl3-SiCl4-NH3-H2 gas precursors was prepared by low pressure chemical vapor deposition (LPCVD) at 780 °C and a pressure of 60 mbar, while PVD Ti0.31Al0.60Si0.09N coating was prepared using the arc ion plating method. The investigation results including morphology, microstructure, chemical composition, phase component, and hardness were carried out by scanning electron microscopy (SEM) equipped with energy dispersive spectrometer (EDS), transmission electron microscopy (TEM), X-ray diffraction (XRD), and nano-indentator. TEM results revealed that both PVD and CVD TiAlSiN coatings consisted of nanocrystalline embedded in SiNx amorphous. The nanohardness of CVD Ti0.13Al0.85Si0.02N coating obtained in this work was 31.7 ± 1.4 GPa, which was 35% higher than that of the PVD Ti0.31Al0.60Si0.09N coating. Full article
(This article belongs to the Special Issue Thin Films and Coatings: Modeling Meets Experiment)
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Review

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13 pages, 3361 KiB  
Review
Theoretical and Experimental Aspects of Current and Future Research on NbO2 Thin Film Devices
by Denis Music, Andreas M. Krause and Pär A. T. Olsson
Crystals 2021, 11(2), 217; https://doi.org/10.3390/cryst11020217 - 22 Feb 2021
Cited by 6 | Viewed by 2873
Abstract
The present research front of NbO2 based memory, energy generation, and storage thin film devices is reviewed. Sputtering plasmas contain NbO, NbO2, and NbO3 clusters, affecting nucleation and growth of NbO2, often leading to a formation of [...] Read more.
The present research front of NbO2 based memory, energy generation, and storage thin film devices is reviewed. Sputtering plasmas contain NbO, NbO2, and NbO3 clusters, affecting nucleation and growth of NbO2, often leading to a formation of nanorods and nanoslices. NbO2 (I41/a) undergoes the Mott topological transition at 1081 K to rutile (P42/mnm), yielding changes in the electronic structure, which is primarily utilized in memristors. The Seebeck coefficient is a key physical parameter governing the performance of thermoelectric devices, but its temperature behavior is still controversial. Nonetheless, they perform efficiently above 900 K. There is a great potential to improve NbO2 batteries since the theoretical capacity has not been reached, which may be addressed by future diffusion studies. Thermal management of functional materials, comprising thermal stress, thermal fatigue, and thermal shock, is often overlooked even though it can lead to failure. NbO2 exhibits relatively low thermal expansion and high elastic modulus. The future for NbO2 thin film devices looks promising, but there are issues that need to be tackled, such as dependence of properties on strain and grain size, multiple interfaces with point and extended defects, and interaction with various natural and artificial environments, enabling multifunctional applications and durable performance. Full article
(This article belongs to the Special Issue Thin Films and Coatings: Modeling Meets Experiment)
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