Special Issue "Computational Modelling and Design of Novel Engineering Materials"

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".

Deadline for manuscript submissions: 31 August 2021.

Special Issue Editors

Prof. Dr. Tadeusz Burczyński
E-Mail Website
Guest Editor
Institute of Fundamental Technological Research, Polish Academy of Sciences, Warsaw, Poland
Interests: information and computational science and engineering; computational intelligence; soft computing; sensitivity analysis and optimization; inverse problems; stochastic modelling and fuzzy systems; multiscale modelling and design new 2D materials
Dr. Wacław Kuś
E-Mail Website
Guest Editor
Silesian University of Technology, Gliwice, Poland
Interests: multiscale modeling; nanostructures optimization; bioinspired optimization; parallel computing
Prof. Dr. Łukasz Madej
E-Mail Website
Guest Editor
AGH University of Science and Technology, Cracow, Poland
Interests: multiscale modeling; discrete modeling techniques; finite element method; metal forming; material science; microstructure evolution; high-performance computing

Special Issue Information

Dear Colleagues,

Discovering new materials is an important direction for the development of science worldwide. The use of advanced numerical models makes it possible to reduce the time required for developing and obtaining novel materials with predefined mechanical, thermal, optical, or electronic properties.

Computer methods not only allow the determination of material properties at nano, micro, and macro scales, but also allow for multi-scale analyses of phenomena occurring in those materials at various time and length scales. Methods like ab initio including DFT, MD, MC, and CA but also FEM, BEM, or FDM are some of the most commonly used in the analysis of direct problems.

Designing new materials often requires the selection of appropriate chemical composition, thermomechanical treatment, or shape of microstructural features, as well as their topology. These tasks can be solved using inverse techniques based on both global and local optimization algorithms.

This Special Issue welcomes the submission of all papers in which aspects of the computer modeling of new materials are discussed.

Therefore, we kindly invite you to submit a manuscript to this Special Issue. Full papers, communications, and reviews are all welcome.

Prof. Dr. Tadeusz Burczyński
Dr. Wacław Kuś
Prof. Dr. Łukasz Madej
Guest Editors

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 papers will be 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. Materials is an international peer-reviewed open access semimonthly 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 2000 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

  • computational materials science
  • digital material representation models
  • image-based modelling
  • multiscale modeling
  • optimization of structures and materials
  • nanostructures and 2D materials modeling
  • gradient and hybrid materials modeling
  • metallic and nonmetallic materials modeling
  • experimental verification of computational models of materials
  • computational efficiency in material modeling and design

Published Papers (4 papers)

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Research

Open AccessEditor’s ChoiceArticle
Numerical Study on the Dependency of Microstructure Morphologies of Pulsed Laser Deposited TiN Thin Films and the Strain Heterogeneities during Mechanical Testing
Materials 2021, 14(7), 1705; https://doi.org/10.3390/ma14071705 - 30 Mar 2021
Viewed by 327
Abstract
Numerical study of the influence of pulsed laser deposited TiN thin films’ microstructure morphologies on strain heterogeneities during loading was the goal of this research. The investigation was based on the digital material representation (DMR) concept applied to replicate an investigated thin film’s [...] Read more.
Numerical study of the influence of pulsed laser deposited TiN thin films’ microstructure morphologies on strain heterogeneities during loading was the goal of this research. The investigation was based on the digital material representation (DMR) concept applied to replicate an investigated thin film’s microstructure morphology. The physically based pulsed laser deposited model was implemented to recreate characteristic features of a thin film microstructure. The kinetic Monte Carlo (kMC) approach was the basis of the model in the first part of the work. The developed kMC algorithm was used to generate thin film’s three-dimensional representation with its columnar morphology. Such a digital model was then validated with the experimental data from metallographic analysis of laboratory deposited TiN(100)/Si. In the second part of the research, the kMC generated DMR model of thin film was incorporated into the finite element (FE) simulation. The 3D film’s morphology was discretized with conforming finite element mesh, and then incorporated as a microscale model into the macroscale finite element simulation of nanoindentation test. Such a multiscale model was finally used to evaluate the development of local deformation heterogeneities associated with the underlying microstructure morphology. In this part, the capabilities of the proposed approach were clearly highlighted. Full article
(This article belongs to the Special Issue Computational Modelling and Design of Novel Engineering Materials)
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Open AccessEditor’s ChoiceArticle
Analytical Model of Two-Directional Cracking Shear-Friction Membrane for Finite Element Analysis of Reinforced Concrete
Materials 2021, 14(6), 1460; https://doi.org/10.3390/ma14061460 - 17 Mar 2021
Viewed by 376
Abstract
There are a multitude of existing material models for the finite element analysis of cracked reinforced concrete that provide reduced shear stiffness but do not limit shear strength. In addition, typical models are not based on the actual physical behavior of shear transfer [...] Read more.
There are a multitude of existing material models for the finite element analysis of cracked reinforced concrete that provide reduced shear stiffness but do not limit shear strength. In addition, typical models are not based on the actual physical behavior of shear transfer across cracks by shear friction recognized in the ACI 318 Building Code. A shear-friction model was recently proposed that was able to capture the recognized cracked concrete behavior by limiting shear strength as a yielding function in the reinforcement across the crack. However, the proposed model was formulated only for the specific case of one-directional cracking parallel to the applied shear force. This study proposed and generalized an orthogonal-cracking shear-friction model for finite element use. This was necessary for handling the analysis of complex structures and nonproportional loading cases present in real design and testing situations. This generalized model was formulated as a total strain-based model using the approximation that crack strains are equal to total strains, using the proportional load vector, constant vertical load, and modified Newton–Raphson method to improve the model’s overall accuracy. Full article
(This article belongs to the Special Issue Computational Modelling and Design of Novel Engineering Materials)
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Open AccessArticle
Transferability of Molecular Potentials for 2D Molybdenum Disulphide
Materials 2021, 14(3), 519; https://doi.org/10.3390/ma14030519 - 21 Jan 2021
Viewed by 415
Abstract
An ability of different molecular potentials to reproduce the properties of 2D molybdenum disulphide polymorphs is examined. Structural and mechanical properties, as well as phonon dispersion of the 1H, 1T and 1T’ single-layer MoS2 (SL MoS2) phases, were obtained using density functional theory (DFT) and molecular statics calculations (MS) with Stillinger-Weber, REBO, SNAP and ReaxFF interatomic potentials. Quantitative systematic comparison and discussion of the results obtained are reported. Full article
(This article belongs to the Special Issue Computational Modelling and Design of Novel Engineering Materials)
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Open AccessArticle
Determination of Local Strain Distribution at the Level of the Constituents of Particle Reinforced Composite: An Experimental and Numerical Study
Materials 2020, 13(17), 3889; https://doi.org/10.3390/ma13173889 - 03 Sep 2020
Cited by 2 | Viewed by 549
Abstract
This paper is devoted to numerical and experimental investigation of the strain field at the level of the constituents of two-phase particle reinforced composite. The research aims to compare the strain distributions obtained experimentally with the results obtained by using a computational model [...] Read more.
This paper is devoted to numerical and experimental investigation of the strain field at the level of the constituents of two-phase particle reinforced composite. The research aims to compare the strain distributions obtained experimentally with the results obtained by using a computational model based on the concept of the representative volume element. A digital image correlation method has been used for experimental determination of full-field strain. The numerical investigation was conducted by the finite element analysis of the representative volume element. Moreover, usage of the novel method of assessment of the speckle pattern applicability for the measurement of local fields by using the digital image correlation method has been proposed. In general, the obtained experimental and numerical results are in good agreement although some discrepancies between the results have been noticed and discussed. Full article
(This article belongs to the Special Issue Computational Modelling and Design of Novel Engineering Materials)
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