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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: closed (20 April 2022) | Viewed by 12608

Special Issue Editors


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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
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Department of Computational Mechanics and Engineering, Silesian University of Technology, Gliwice, Poland
Interests: multiscale modeling; nanostructures optimization; bioinspired optimization; parallel computing
Special Issues, Collections and Topics in MDPI journals

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Guest Editor
Department of Applied Computer Science and Modelling, AGH University of Science and Technology, Krakow, Poland
Interests: metal forming; materials forming; multiscale modeling; discrete modeling techniques; finite element method; microstructure evolution
Special Issues, Collections and Topics in MDPI journals

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 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. 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 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

  • 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 (6 papers)

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Research

9 pages, 3613 KiB  
Article
Optimization of Monolayer MoS2 with Prescribed Mechanical Properties
by Wacław Kuś, Mohammed Javeed Akhter and Tadeusz Burczyński
Materials 2022, 15(8), 2812; https://doi.org/10.3390/ma15082812 - 12 Apr 2022
Viewed by 1532
Abstract
Various technological challenges are essentially material problems in our times. New functional and functional graded nanomaterials are constructed of components with predefined properties. The design of nanostructures with predefined mechanical properties was considered in this paper. This study applies the evolutionary algorithm (EA) [...] Read more.
Various technological challenges are essentially material problems in our times. New functional and functional graded nanomaterials are constructed of components with predefined properties. The design of nanostructures with predefined mechanical properties was considered in this paper. This study applies the evolutionary algorithm (EA) to the optimization problem in the design of nanomaterials. The optimal design combined EA with molecular dynamics to identify the size of the void for the prescribed elastic properties in monolayer 2D MoS2 nanostructures. The numerical results show that the proposed EA and the use of optimization method allowed accurately obtaining nanostructures with predefined mechanical material properties by introducing elliptical voids in the 2D MoS2 nanosheets. Full article
(This article belongs to the Special Issue Computational Modelling and Design of Novel Engineering Materials)
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13 pages, 6580 KiB  
Article
Scaling Scientific Cellular Automata Microstructure Evolution Model of Static Recrystallization toward Practical Industrial Calculations
by Mateusz Sitko, Krzysztof Banaś and Lukasz Madej
Materials 2021, 14(15), 4082; https://doi.org/10.3390/ma14154082 - 22 Jul 2021
Cited by 7 | Viewed by 1921
Abstract
An attempt to bridge the gap between capabilities offered by advanced full-field microstructure evolution models based on the cellular automata method and their practical applications to daily industrial technology design was the goal of the work. High-performance parallelization techniques applied to the cellular [...] Read more.
An attempt to bridge the gap between capabilities offered by advanced full-field microstructure evolution models based on the cellular automata method and their practical applications to daily industrial technology design was the goal of the work. High-performance parallelization techniques applied to the cellular automata static recrystallization (CA-SRX) model were selected as a case study. Basic assumptions of the CA-SRX model and developed modifications allowing high-performance computing are presented within the paper. Particular attention is placed on the development of the parallel computation scheme allowing numerical simulations even for a large volume of material. The development of new approaches to handle communication within the distributed environment is also addressed in the paper as a means to obtain higher computational efficiency. Evaluation of model limits was based on the scalability analysis. The investigation was carried out for the 3D and 2D case studies. Therefore, the complex static recrystallization cellular automata simulation taking into account the influence of recovery, nucleation based on accumulated energy, and the progress of recrystallization as a function of stored energy and grain boundary mobility with high-performance computing capabilities is now possible. The research highlighted that parallelization is more effective with an increasing number of cellular automata cells processed during the entire simulation. It was also proven that the developed parallelization scheme and communication mechanism provides a possibility of obtaining scaled speedup over 700 times for 2D and over 800 times for 3D computational domains, which is crucial for future applications in industrial practice. Therefore, the presented approach’s main advantage is based on the possibility of running the calculation based on input data obtained directly from high-resolution 3D imaging of the microstructure. With that, the full immersion of the experimental results into the numerical model is possible. The second novelty aspect of this work is related to the identification of the quality of model predictions as a function of model size reductions. Full article
(This article belongs to the Special Issue Computational Modelling and Design of Novel Engineering Materials)
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14 pages, 5519 KiB  
Article
Numerical Study on the Dependency of Microstructure Morphologies of Pulsed Laser Deposited TiN Thin Films and the Strain Heterogeneities during Mechanical Testing
by Konrad Perzynski, Grzegorz Cios, Grzegorz Szwachta, Piotr Bała and Lukasz Madej
Materials 2021, 14(7), 1705; https://doi.org/10.3390/ma14071705 - 30 Mar 2021
Cited by 1 | Viewed by 1734
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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20 pages, 3219 KiB  
Article
Analytical Model of Two-Directional Cracking Shear-Friction Membrane for Finite Element Analysis of Reinforced Concrete
by Jeffrey P. Mitchell, Bum-Yean Cho and Yoo-Jae Kim
Materials 2021, 14(6), 1460; https://doi.org/10.3390/ma14061460 - 17 Mar 2021
Cited by 1 | Viewed by 1595
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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14 pages, 2155 KiB  
Article
Transferability of Molecular Potentials for 2D Molybdenum Disulphide
by Marcin Maździarz
Materials 2021, 14(3), 519; https://doi.org/10.3390/ma14030519 - 21 Jan 2021
Cited by 5 | Viewed by 2019
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 [...] Read more.
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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14 pages, 8477 KiB  
Article
Determination of Local Strain Distribution at the Level of the Constituents of Particle Reinforced Composite: An Experimental and Numerical Study
by Witold Ogierman and Grzegorz Kokot
Materials 2020, 13(17), 3889; https://doi.org/10.3390/ma13173889 - 03 Sep 2020
Cited by 7 | Viewed by 2660
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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