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Metals
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Multi-scale Simulation of Metallic Materials (2nd Edition)
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Multi-scale Simulation of Metallic Materials (2nd Edition)

A special issue of Metals (ISSN 2075-4701). This special issue belongs to the section "Computation and Simulation on Metals".

Deadline for manuscript submissions: 25 May 2025 | Viewed by 5899

Special Issue Editor

Dr. Changming Fang

E-Mail Website
Guest Editor
BCAST, Brunel University London, Uxbridge UB8 3PH, UK
Interests: atomistic molecular dynamics simulations; first-principles density-functional theory modeling; thermodynamics of materials; solidification of metallic materials; structural and physical properties of metal materials; half-metallic materials and spintronics
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Metallic materials include elemental metals and compounds or alloys. Today, they are one of the most important engineering materials and are additionally widely utilized as biomaterials. Present developments have led to an increasing demand for diverse new metallic materials, in addition to sustainable recycling, digital manufacturing, and environment- and climate-friendly production of devices and parts. Therefore, obtaining comprehensive knowledge regarding metallic materials on scales ranging from the atomic, micro-, meso- and macroscopic level has gained importance as of late. Correspondingly, multiscale simulations which combine existing and emerging methods are being employed to incorporate the wide range of time and space scales that are inherent to various disciplines. This Special Issue, therefore, aims to improve our understanding of complex metallic materials in a timely manner.

Dr. Changming Fang
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. Metals 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

  • metallic materials
  • microstructures and mechanical performance
  • life cycle of metallic materials
  • multi-scale modeling
  • atomistic modelling
  • thermodynamic simulations
  • development/design of new metallic materials

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Published Papers (5 papers)

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Research

18 pages, 3057 KiB  
Article
Verification of Numerical Models of Steel Bar Coverings Using Experimental Tests—Preliminary Study
by Paweł Zabojszcza, Krystyna Radoń-Kobus and Paweł Kossakowski
Metals 2024, 14(12), 1319; https://doi.org/10.3390/met14121319 - 22 Nov 2024
Abstract
In the design of metal bar coverings, the key problem is to correctly determine the numerical model of the analyzed structure. The description of numerical models may differ from the actual, real behavior of the structure. Therefore, there is a need to verify [...] Read more.
In the design of metal bar coverings, the key problem is to correctly determine the numerical model of the analyzed structure. The description of numerical models may differ from the actual, real behavior of the structure. Therefore, there is a need to verify and calibrate them using experimental studies. The aim of this research will be to verify and assess the accuracy of the numerical model of a metal bar roof by conducting experimental studies. A series of repeatable experimental tests will be conducted on the structure model to determine the path of static equilibrium and the form of stability loss of the steel covering. During the test, as the load increases, data will be collected on the displacements of nodes. The displacements of the nodes will be verified using precise triangulation laser sensors and electronic sensors. Based on the results of the tests, conclusions will be drawn regarding the accuracy of the numerical models. Comparison of the results obtained from the numerical models with the experimental data will allow for the identification of possible discrepancies and understanding how the numerical models can be improved. This in turn will contribute to the development of more advanced and more accurate methods for the analysis of metal bar roof structures in the future. Full article
(This article belongs to the Special Issue Multi-scale Simulation of Metallic Materials (2nd Edition))
13 pages, 2718 KiB  
Article
Crystal Chemistry at Interfaces Between Liquid Al and Polar SiC{0001} Substrates
by Changming Fang and Zhongyun Fan
Metals 2024, 14(11), 1258; https://doi.org/10.3390/met14111258 - 6 Nov 2024
Viewed by 467
Abstract
Silicon carbide (SiC) has been widely added into light metals, e.g., Al, to enhance their mechanical performance and corrosion resistance. SiC particle-reinforced metal matrix composites (SiC-MMCs) exhibit low weight/volume ratios, high strength/hardness, high corrosion resistance, and thermal stability. They have potential applications in [...] Read more.
Silicon carbide (SiC) has been widely added into light metals, e.g., Al, to enhance their mechanical performance and corrosion resistance. SiC particle-reinforced metal matrix composites (SiC-MMCs) exhibit low weight/volume ratios, high strength/hardness, high corrosion resistance, and thermal stability. They have potential applications in aerospace, automobiles, and other specialized equipment. The macro-mechanical properties of Al/SiC composites depend on the local structures and chemical interactions at the Al/SiC interfaces at the atomic level. Moreover, the added SiC particles may act as potential nucleation sites during solidification. We investigate local atomic ordering and chemical interactions at the interfaces between liquid Al (Al(l) in short) and polar SiC substrates using ab initio molecular dynamics (AIMD) methods. The simulations reveal a rich variety of interfacial interactions. Charge transfer occurs from Al(l) to C-terminating atoms (Δq = 0.3e/Al on average), while chemical bonding between interfacial Si and Al(l) atoms is more covalent with a minor charge transfer of Δq = 0.04e/Al. The prenucleation at both interfaces is moderate with three to four recognizable layers. The information obtained here helps increase understanding of the interfacial interactions at Al/SiC at the atomic level and the related macro-mechanical properties, which is helpful in designing novel SiC-MMC materials with desirable properties and optimizing related manufacturing and machining processes. Full article
(This article belongs to the Special Issue Multi-scale Simulation of Metallic Materials (2nd Edition))
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17 pages, 12316 KiB  
Article
Assessing Fatigue Life Cycles of Material X10CrMoVNb9-1 through a Combination of Experimental and Finite Element Analysis
by Mohammad Ridzwan Bin Abd Rahim, Siegfried Schmauder, Yupiter H. P. Manurung, Peter Binkele, Ján Dusza, Tamás Csanádi, Meor Iqram Meor Ahmad, Muhd Faiz Mat and Kiarash Jamali Dogahe
Metals 2023, 13(12), 1947; https://doi.org/10.3390/met13121947 - 28 Nov 2023
Cited by 3 | Viewed by 1343
Abstract
This paper uses a two-scale material modeling approach to investigate fatigue crack initiation and propagation of the material X10CrMoVNb9-1 (P91) under cyclic loading at room temperature. The Voronoi tessellation method was implemented to generate an artificial microstructure model at the microstructure level, and [...] Read more.
This paper uses a two-scale material modeling approach to investigate fatigue crack initiation and propagation of the material X10CrMoVNb9-1 (P91) under cyclic loading at room temperature. The Voronoi tessellation method was implemented to generate an artificial microstructure model at the microstructure level, and then, the finite element (FE) method was applied to identify different stress distributions. The stress distributions for multiple artificial microstructures was analyzed by using the physically based Tanaka–Mura model to estimate the number of cycles for crack initiation. Considering the prediction of macro-scale and long-term crack formation, the Paris law was utilized in this research. Experimental work on fatigue life with this material was performed, and good agreement was found with the results obtained in FE modeling. The number of cycles for fatigue crack propagation attains up to a maximum of 40% of the final fatigue lifetime with a typical value of 15% in many cases. This physically based two-scale technique significantly advances fatigue research, particularly in power plants, and paves the way for rapid and low-cost virtual material analysis and fatigue resistance analysis in the context of environmental fatigue applications. Full article
(This article belongs to the Special Issue Multi-scale Simulation of Metallic Materials (2nd Edition))
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18 pages, 9129 KiB  
Article
Modeling the Evolution of Grain Texture during Solidification of Laser-Based Powder Bed Fusion Manufactured Alloy 625 Using a Cellular Automata Finite Element Model
by Carl Andersson and Andreas Lundbäck
Metals 2023, 13(11), 1846; https://doi.org/10.3390/met13111846 - 3 Nov 2023
Cited by 3 | Viewed by 2204
Abstract
The grain texture of the as-printed material evolves during the laser-based powder bed fusion (PBF-LB) process. The resulting mechanical properties are dependent on the obtained grain texture and the properties vary depending on the chosen process parameters such as scan velocity and laser [...] Read more.
The grain texture of the as-printed material evolves during the laser-based powder bed fusion (PBF-LB) process. The resulting mechanical properties are dependent on the obtained grain texture and the properties vary depending on the chosen process parameters such as scan velocity and laser power. A coupled 2D Cellular Automata and Finite Element model (2D CA-FE) is developed to predict the evolution of the grain texture during solidification of the nickel-based superalloy 625 produced by PBF-LB. The FE model predicts the temperature history of the build, and the CA model makes predictions of nucleation and grain growth based on the temperature history. The 2D CA-FE model captures the solidification behavior observed in PBF-LB such as competitive grain growth plus equiaxed and columnar grain growth. Three different nucleation densities for heterogeneous nucleation were studied, 1 × 1011, 3 × 1011, and 5 × 1011. It was found that the nucleation density 3 × 1011 gave the best result compared to existing EBSD data in the literature. With the selected nucleation density, the aspect ratio and grain size distribution of the simulated grain texture also agrees well with the observed textures from EBSD in the literature. Full article
(This article belongs to the Special Issue Multi-scale Simulation of Metallic Materials (2nd Edition))
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16 pages, 2438 KiB  
Article
Extending Density Phase-Field Simulations to Dynamic Regimes
by David Jacobson, Reza Darvishi Kamachali and Gregory Bruce Thompson
Metals 2023, 13(8), 1497; https://doi.org/10.3390/met13081497 - 21 Aug 2023
Viewed by 1179
Abstract
Density-based phase-field (DPF) methods have emerged as a technique for simulating grain boundary thermodynamics and kinetics. Compared to the classical phase-field, DPF gives a more physical description of the grain boundary structure and chemistry, bridging CALPHAD databases and atomistic simulations, with broad applications [...] Read more.
Density-based phase-field (DPF) methods have emerged as a technique for simulating grain boundary thermodynamics and kinetics. Compared to the classical phase-field, DPF gives a more physical description of the grain boundary structure and chemistry, bridging CALPHAD databases and atomistic simulations, with broad applications to grain boundary and segregation engineering. Notwithstanding their notable progress, further advancements are still warranted in DPF methods. Chief among these are the requirements to resolve its performance constraints associated with solving fourth-order partial differential equations (PDEs) and to enable the DPF methods for simulating moving grain boundaries. Presented in this work is a means by which the aforementioned problems are addressed by expressing the density field of a DPF simulation in terms of a traditional order parameter field. A generic DPF free energy functional is derived and used to carry out a series of equilibrium and dynamic simulations of grain boundaries in order to generate trends such as grain boundary width vs. gradient energy coefficient, grain boundary velocity vs. applied driving force, and spherical grain radius vs. time. These trends are compared with analytical solutions and the behavior of physical grain boundaries in order to ascertain the validity of the coupled DPF model. All tested quantities were found to agree with established theories of grain boundary behavior. In addition, the resulting simulations allow for DPF simulations to be carried out by existing phase-field solvers. Full article
(This article belongs to the Special Issue Multi-scale Simulation of Metallic Materials (2nd Edition))
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