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Atomistic and Continuum Methods for Modeling the Structure and Properties...
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Atomistic and Continuum Methods for Modeling the Structure and Properties of Thin Films

A special issue of Coatings (ISSN 2079-6412). This special issue belongs to the section "Thin Films".

Deadline for manuscript submissions: closed (31 January 2024) | Viewed by 6295

Special Issue Editor

Dr. Fedor Vasilievich Grigoriev

E-Mail Website
Guest Editor
Research Computing Center, Lomonosov Moscow State University, Moscow 119234, Russia
Interests: molecular modeling; thin-film deposition; simulation of thin films' properties; computer-aided drug design
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

We would like to invite you to contribute with original works and reviews to the Special Issue  “Atomistic and Continuum Methods for Modeling the Structure and Properties of Thin Films”. Specific electrical, optical and mechanical characteristics of thin films determine their application in science and industry. The structure and properties of thin films essentially depend on the technological conditions of their production. One of the tools for studying these dependencies is mathematical modeling at various levels. To date, many models, both atomistic and continuum, have been developed and used to simulate different technologies of thin film production, characterize their structure at the microscopic level, and calculate their parameters. The methods of the atomistic level, such as molecular dynamics and Monte Carlo, are used for the simulation of the deposition process, studying the structural and mechanical properties of thin films. Optical and electronic characteristics of film-forming materials are studied using the methods of the quantum level. The continuum methods allow us to simulate the processes in the vacuum chamber. The combined approaches are applied, in particular, to study the interaction of laser irradiation with films. The purpose of this Special Issue is to present the latest developments in this field through original scientific articles and reviews.

The topics of interest include but are not limited to:

  • Simulation of the different processes of thin film production, including physical and chemical vapor deposition.
  • Molecular dynamics and the Monte Carlo simulation of thin film growth.
  • Simulation of the glancing angle deposition.
  • Simulation of the diffusion and surface processes.
  • Interaction of the high-energy particles with matter.
  • Defects of the structure.
  • Calculation of structural, mechanical and optic parameters of thin films and coatings.
  • Atomistic simulation of structure and properties of film-forming materials.
  • Simulation of the laser-induced damage in the multilayer transparent coatings.
  • Simulation of the stresses in growing films.
  • Applying high-performance calculations for modeling the structure and properties of thin films.

Dr. Fedor Vasilievich Grigoriev
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. Coatings 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

  • physical vapor deposition
  • thin films
  • strcuture and properteis of optical coatings
  • simulation of film growth
  • simulation of coatings deposition
  • molecular dynamics and monte carlo simulation

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Published Papers (3 papers)

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Research

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19 pages, 6480 KiB  
Article
Ferroelectric Thin Films and Composites Based on Polyvinylidene Fluoride and Graphene Layers: Molecular Dynamics Study
by Vladimir Bystrov, Ekaterina Paramonova, Xiangjian Meng, Hong Shen, Jianlu Wang, Tie Lin and Vladimir Fridkin
Coatings 2024, 14(3), 356; https://doi.org/10.3390/coatings14030356 - 18 Mar 2024
Cited by 2 | Viewed by 1847
Abstract
This work is devoted to the study of nanosized polymer polyvinylidene fluoride (PVDF) thin ferroelectric films (two-dimensional ferroelectrics) and their composites with graphene layers, using molecular dynamics methods to (1) study and calculate the polarization switching time depending on the electric field and [...] Read more.
This work is devoted to the study of nanosized polymer polyvinylidene fluoride (PVDF) thin ferroelectric films (two-dimensional ferroelectrics) and their composites with graphene layers, using molecular dynamics methods to (1) study and calculate the polarization switching time depending on the electric field and film thickness, (2) study and calculate the polarization switching time depending on changes of the PVDF in PVDF-TrFE film, and (3) study the polarization switching time in PVDF under the influence of graphene layers. All calculations at each MD run step were carried out using the semi-empirical quantum method PM3. A comparison and analysis of the results of these calculations and the kinetics of polarization switching within the framework of the Landau–Ginzburg–Devonshire theory for homogeneous switching in ferroelectric polymer films is carried out. The study of the composite heterostructures of the “graphene-PVDF” type, and calculations of their polarization switching times, are presented. It is shown that replacing PVDF with PVDF-TrFE significantly changes the polarization switching times in these thin polymer films, and that introducing various graphene layers into the PVDF layered structure leads to both an increase and a decrease in the polarization switching time. It is shown that everything here depends on the position and displacement of the coercive field depending on the damping parameters of the system. These phenomena are very important for various ferroelectric coatings. Full article
(This article belongs to the Special Issue Atomistic and Continuum Methods for Modeling the Structure and Properties of Thin Films)
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9 pages, 2087 KiB  
Article
Silicon Dioxide Thin Films Deposited Using Oxide Targets: Results of Atomistic Simulation
by F. V. Grigoriev, V. B. Sulimov and A. V. Tikhonravov
Coatings 2024, 14(3), 258; https://doi.org/10.3390/coatings14030258 - 21 Feb 2024
Cited by 1 | Viewed by 1545
Abstract
An atomistic simulation of silicon dioxide thin films deposited using oxide targets is performed. The influence of the oxide target on the deposition process is taken into account by introducing O=Si=O molecules into the flow of particles moving from the target to the [...] Read more.
An atomistic simulation of silicon dioxide thin films deposited using oxide targets is performed. The influence of the oxide target on the deposition process is taken into account by introducing O=Si=O molecules into the flow of particles moving from the target to the substrate. The fraction of these molecules varied from 0 to 50%. It was found that the presence of O=Si=O molecules leads to film densification during a normal deposition. With a low-energy deposition, the increase in density was twice as high as with a high-energy deposition. The absolute value of the compressive stress increased with an increasing fraction of O=Si=O molecules in the flow of deposited particles at a normal, high-energy deposition. The influence of O=Si=O molecules on the structure of the glancing angle deposited films depends on the deposition angle. Full article
(This article belongs to the Special Issue Atomistic and Continuum Methods for Modeling the Structure and Properties of Thin Films)
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Review

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14 pages, 4871 KiB  
Review
Modeling the Deposition of Thin Films of Transition Metal Nitrides
by Alexander Goncharov, Andrii Yunda, Ivan Kolinko, Grygoriy Kornich and Dmytro Shyrokorad
Coatings 2023, 13(12), 2035; https://doi.org/10.3390/coatings13122035 - 2 Dec 2023
Cited by 2 | Viewed by 2386
Abstract
This paper presents an overview of studies dedicated to the atomic-discrete modeling of the growth process of film coatings that comprise mononitrides of transition and post-transition metals. The main modeling approaches are the Monte Carlo and molecular dynamics methods as well as their [...] Read more.
This paper presents an overview of studies dedicated to the atomic-discrete modeling of the growth process of film coatings that comprise mononitrides of transition and post-transition metals. The main modeling approaches are the Monte Carlo and molecular dynamics methods as well as their combinations with analytical contributions. The molecular dynamics method is more accurate compared to the Monte Carlo method but has disadvantages related to the time scale. Given this, the adoption of accelerated molecular dynamics methods is viewed as a promising approach for directly simulating the specified processes. These methods can be implemented just after the relaxation of the collision stage in the area of the deposited particle between the deposition events to simulate the realistic density of the incident beam and accompanied long-term mass transfer processes. Full article
(This article belongs to the Special Issue Atomistic and Continuum Methods for Modeling the Structure and Properties of Thin Films)
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