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Modeling of the Structure, Properties, Processes and Surface of Materials
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Modeling of the Structure, Properties, Processes and Surface of 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 (10 February 2022) | Viewed by 12319

Special Issue Editor

Dr. Sebastian Stach

E-Mail Website
Guest Editor
Institute of Biomedical Engineering, Faculty of Science and Technology, University of Silesia in Katowice, Katowice, Poland
Interests: biomedical engineering; analysis and image processing; biomedical science; microscopy and confocal microscopy AFM surface materials; quantitative analysis and modeling of surface materials; strength of materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The aim of this Special Issue is to publish original scientific papers describing research work devoted to designing the structure, properties, surface and material processes of all kinds of modern engineering materials, with a particular emphasis on computer modelling techniques, such as, for example, finite element method, finite volume method, Monte Carlo method, molecular dynamics, DFT, etc., but also other computer methods aimed at improving the functionality and application of materials.

However, it must be clear that it concerns application in science or engineering and practical use of the results of the designed and tested materials. The focus can be on developing new methods, mathematical models and numerical methods, or using the existing ones, which will help to formulate new conclusions after experimental verification, or after comparison with other methods.

Prof. Dr. Sebastian Stach
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. 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

  • design
  • mathematical models
  • numerical methods
  • structure
  • properties
  • surface materials
  • processes

Published Papers (6 papers)

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Research

14 pages, 4625 KiB  
Article
A Logarithmic Formulation for Anisotropic Behavior Characterization of Bovine Cortical Bone Tissue in Long Bones Undergoing Uniaxial Compression at Different Speeds
by Abdallah Shokry, Hasan Mulki and Ghais Kharmanda
Materials 2021, 14(17), 5045; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14175045 - 03 Sep 2021
Cited by 1 | Viewed by 1586
Abstract
The mechanical properties of bone tissues change significantly within the bone body, since it is considered as a heterogeneous material. The characterization of bone mechanical properties is necessary for many studies, such as in prosthesis design. An experimental uniaxial compression study is carried [...] Read more.
The mechanical properties of bone tissues change significantly within the bone body, since it is considered as a heterogeneous material. The characterization of bone mechanical properties is necessary for many studies, such as in prosthesis design. An experimental uniaxial compression study is carried out in this work on bovine cortical bone tissue in long bones (femur and tibia) at several speeds to characterize its anisotropic behavior. Several samples from different regions are taken, and the result selection is carried out considering the worst situations and failure modes. When considering different displacement rates (from 0.5 to 5 mm/min), three findings are reported: The first finding is that the behavior of bone tissues in radial and tangential directions are almost similar, which allows us to consider the transversal isotropic behavior under static loads as well as under dynamic loads. The second finding is that the failure stress values of the longitudinal direction is much higher than those of the radial and tangential directions at low displacement rates, while there is no big difference at the high displacement rates. The third finding is a new mathematical model that relates the dynamic failure stress with the static one, considering the displacement rates. This model is validated by experimental results. The model can be effectively used in reliability and optimization analysis in prosthesis design, such as hip prosthesis. Full article
(This article belongs to the Special Issue Modeling of the Structure, Properties, Processes and Surface of Materials)
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13 pages, 1567 KiB  
Article
Engineering Electronic Structure and Band Alignment of 2D Mg(OH)2 via Anion Doping for Photocatalytic Applications
by Shunnian Wu, Hasanthi L. Senevirathna, P. Vishakha T. Weerasinghe and Ping Wu
Materials 2021, 14(10), 2640; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14102640 - 18 May 2021
Cited by 3 | Viewed by 2020
Abstract
The wide bandgap of 2D Mg(OH)2 inhibits its applications in visible-light photocatalytic applications. Besides, its mismatched band alignment to the redox potential of O2/H2O, brings about low efficacy of water-splitting performance. Therefore, to release the powder of 2D [...] Read more.
The wide bandgap of 2D Mg(OH)2 inhibits its applications in visible-light photocatalytic applications. Besides, its mismatched band alignment to the redox potential of O2/H2O, brings about low efficacy of water-splitting performance. Therefore, to release the powder of 2D Mg(OH)2 in photocatalytic research, we explore anion doping strategies to engineer its electronic structure. Here, anion doping effects on electronic properties of 2D Mg(OH)2 are investigated by using DFT calculations for seven dopants (F, Cl, S, N, P, SO4, and PO4). We found (1) S, N and P doping remarkably reduces its band gap from 4.82 eV to 3.86 eV, 3.79 eV and 2.69 eV, respectively; (2) the band gap reduction is induced by the electron transfer to the dopant atoms; (3) F, Cl, SO4, and PO4 doping shifts its valence band to be lower than the oxidation potential of O2/H2O to render its band structure appropriate for photocatalytic water splitting. These results suggest that not only electrical conductivity of 2D Mg(OH)2 can be increased but also their band structure be aligned by using the proposed anion doping strategy. These results enable a new photocatalytic materials design approach while offering exciting possibilities in applications of high-current electrolysis, chemical gas sensing, and photocatalysis. Full article
(This article belongs to the Special Issue Modeling of the Structure, Properties, Processes and Surface of Materials)
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11 pages, 3042 KiB  
Article
Ceramic Biomaterial Pores Stereology Analysis by the Use of Microtomography
by Żaneta Garczyk, Zbigniew Jaegermann, Piotr Duda, Andrzej S. Swinarew and Sebastian Stach
Materials 2021, 14(9), 2207; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14092207 - 25 Apr 2021
Cited by 1 | Viewed by 1642
Abstract
The main aim of this study was to analyze microtomographic data to determine the geometric dimensions of a ceramic porous material’s internal structure. Samples of a porous corundum biomaterial were the research material. The samples were prepared by chemical foaming and were measured [...] Read more.
The main aim of this study was to analyze microtomographic data to determine the geometric dimensions of a ceramic porous material’s internal structure. Samples of a porous corundum biomaterial were the research material. The samples were prepared by chemical foaming and were measured using an X-ray scanner. In the next stage, 3D images of the samples were generated and analyzed using Thermo Scientific Avizo software. The analysis enabled the isolation of individual pores. Then, the parameters characterizing the pore geometry and the porosity of the samples were calculated. The last part of the research consisted of verifying the developed method by comparing the obtained results with the parameters obtained from the microscopic examinations of the biomaterial. The comparison of the results confirmed the correctness of the developed method. The developed methodology can be used to analyze biomaterial samples to assess the geometric dimensions of biomaterial pores. Full article
(This article belongs to the Special Issue Modeling of the Structure, Properties, Processes and Surface of Materials)
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15 pages, 5672 KiB  
Article
Numerical Analysis of the Activated Combustion High-Velocity Air-Fuel Spraying Process: A Three-Dimensional Simulation with Improved Gas Mixing and Combustion Mode
by Fuqiang Liu, Zhiyong Li, Min Fang and Hua Hou
Materials 2021, 14(3), 657; https://0-doi-org.brum.beds.ac.uk/10.3390/ma14030657 - 31 Jan 2021
Cited by 8 | Viewed by 2125
Abstract
Owing to its low flame temperature and high airflow velocity, the activated combustion high-velocity air-fuel (AC-HVAF) spraying process has garnered considerable attention in recent years. Analyzing the velocity field, temperature field, and composition of AC-HVAF spray coatings plays a vital role in improving [...] Read more.
Owing to its low flame temperature and high airflow velocity, the activated combustion high-velocity air-fuel (AC-HVAF) spraying process has garnered considerable attention in recent years. Analyzing the velocity field, temperature field, and composition of AC-HVAF spray coatings plays a vital role in improving the quality of coatings. In this study, an actual spray gun is adopted as a prototype, and the radial air inlets are introduced to improve the reaction efficiency so that the chemical reaction can be completed in the combustion chamber. Furthermore, a complete three-dimensional (3D) model is established to examine the effects of radial inlets and porous ceramic sheet on the combustion and flow fields. The hexahedral cells are used to discretize the entire model for reducing the influence of false-diffusion on the calculation results. The gas flow field is simulated by the commercial Fluent software, and the results indicate that the porous ceramic sheet effectively reduces the turbulent dissipation of the airflow with a good rectification effect (the ceramic sheet ensures a consistent airflow direction). The radial inlets and the porous ceramic sheet promote the formation of vortex in the combustion chamber, increase the residence time and stroke of the gas in the combustion chamber, and improve the probability of chemical reactions. In addition, it is observed that the stability of velocity for the airflow is strongly related to the airflow density. Full article
(This article belongs to the Special Issue Modeling of the Structure, Properties, Processes and Surface of Materials)
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21 pages, 15665 KiB  
Article
Modelling of the Guillotine Cutting Process by Means of a Symmetrical Blade with the Defined Geometry
by Jarosław Kaczmarczyk
Materials 2020, 13(23), 5404; https://0-doi-org.brum.beds.ac.uk/10.3390/ma13235404 - 27 Nov 2020
Cited by 1 | Viewed by 1898
Abstract
This paper modelled the cutting process of a bundle consisted of ultra-thin cold-rolled steel sheets using a guillotine. The geometry of a cutting tool with given dimensions was assumed. A bundle of sheets being cut was modelled as deformable, the cutting tool was [...] Read more.
This paper modelled the cutting process of a bundle consisted of ultra-thin cold-rolled steel sheets using a guillotine. The geometry of a cutting tool with given dimensions was assumed. A bundle of sheets being cut was modelled as deformable, the cutting tool was rigid, and the finite element method along with computer system LS-DYNA was employed. Numerical simulations of the complex state of stress and of the corresponding complex state of strain were carried out. Cutting processes belong to fast changing physical phenomena, and therefore, highly nonlinear dynamical algorithms were applied in order to solve this particular problem. Experimental investigations were also conducted by means of the scanning electron microscopy. It was found that the fracture region consisted of two distinct zones: brittle and ductile separated from each other by the interfacial transition. Morphological features of the brittle, ductile, and the transition regions were identified. The ductile and brittle zones were separated at the depth of ca. 1/5 thickness of the cut steel sheet. Finally, the numerical results obtained by usage of the finite element method as well as experimental ones in the form of microscopic images were compared, showing quite good agreement. Full article
(This article belongs to the Special Issue Modeling of the Structure, Properties, Processes and Surface of Materials)
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10 pages, 4962 KiB  
Article
Perfect Topological Metal CrB2: A One-Dimensional (1D) Nodal Line, a Zero-Dimensional (0D) Triply Degenerate Point, and a Large Linear Energy Range
by Yang Li, Jihong Xia, Rabah Khenata and Minquan Kuang
Materials 2020, 13(19), 4321; https://0-doi-org.brum.beds.ac.uk/10.3390/ma13194321 - 28 Sep 2020
Cited by 2 | Viewed by 1982
Abstract
Topological materials with band-crossing points exhibit interesting electronic characteristics and have special applications in electronic devices. However, to further facilitate the experimental detection of the signatures of these band crossings, topological materials with a large linear energy range around the band-crossing points need [...] Read more.
Topological materials with band-crossing points exhibit interesting electronic characteristics and have special applications in electronic devices. However, to further facilitate the experimental detection of the signatures of these band crossings, topological materials with a large linear energy range around the band-crossing points need to be found, which is challenging. Here, via first-principle approaches, we report that the previously prepared P6/mmm-type CrB2 material is a topological metal with one pair of 1D band-crossing points, that is, nodal lines, in the kz= 0 plane, and one pair of 0D band-crossing points, that is, triple points, along the A–Γ–A’ paths. Remarkably, around these band-crossing points, a large linear energy range (larger than 1 eV) was found and the value was much larger than that found in previously studied materials with a similar linear crossing. The pair of nodal lines showed obvious surface states, which show promise for experimental detection. The effect of the spin–orbit coupling on the band-crossing points was examined and the gaps induced by spin–orbit coupling were found to be up to 69 meV. This material was shown to be phase stable in theory and was synthesized in experiments, and is therefore a potential material for use in investigating nodal lines and triple points. Full article
(This article belongs to the Special Issue Modeling of the Structure, Properties, Processes and Surface of Materials)
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