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Metals
Special Issues
Multi-Scale Simulation of Metallic Materials
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Multi-Scale Simulation of Metallic Materials

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

Deadline for manuscript submissions: closed (31 March 2023) | Viewed by 6309

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—if not 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 simulation which combines existing and emerging methods is being employed to incorporate the wide range of time and space scales that are inherent to various disciplines. It is thus high time to have this Special Issue to improve our understanding of the complex metallic materials world.

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-circling of metallic materials
  • multiscale modeling
  • atomistic modelling
  • thermodynamic simulations
  • development/design of new metallic materials

Published Papers (4 papers)

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Research

19 pages, 2115 KiB  
Article
Advanced Statistical Crystal Plasticity Model: Description of Copper Grain Structure Refinement during Equal Channel Angular Pressing
by Kirill Romanov, Alexey Shveykin and Peter Trusov
Metals 2023, 13(5), 953; https://doi.org/10.3390/met13050953 - 14 May 2023
Cited by 1 | Viewed by 1364
Abstract
The grain structure of metals changes significantly during severe plastic deformation (SPD), and grain refinement is the main process associated with SPD at low homologous temperatures. Products made of ultrafine-grained materials exhibit improved performance characteristics and are of considerable industrial interest, which generates [...] Read more.
The grain structure of metals changes significantly during severe plastic deformation (SPD), and grain refinement is the main process associated with SPD at low homologous temperatures. Products made of ultrafine-grained materials exhibit improved performance characteristics and are of considerable industrial interest, which generates a need for the creation of comprehensive grain refinement models. This paper considers the integration of the ETMB (Y. Estrin, L.S. Toth, A. Molinari, Y. Brechet) model, which describes the evolution of an average cell size during deformation into the two-level statistical crystal plasticity constitutive model (CM) of FCC polycrystals. The original relations of the ETMB model and some of its modifications known from the literature were analyzed to obtain an accurate, physically admissible description of the grain refinement process. The characteristics of the grain substructure determined with the framework of the advanced ETMB model were taken into account in the CM in a hardening law. By applying the CM with the integrated ETMB model, numerical experiments were performed to simulate the changes in the grain structure of copper during equal channel angular pressing (ECAP) at room temperature. The results obtained are in good agreement with the experimental data. The ideas about further development of the proposed model are outlined. Full article
(This article belongs to the Special Issue Multi-Scale Simulation of Metallic Materials)
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14 pages, 3838 KiB  
Article
A DFT Characterization of Structural, Mechanical, and Thermodynamic Properties of Ag9In4 Binary Intermetallic Compound
by Hsien-Chie Cheng and Ching-Feng Yu
Metals 2022, 12(11), 1852; https://doi.org/10.3390/met12111852 - 29 Oct 2022
Viewed by 1533
Abstract
The intermetallic compounds (IMCs) at the interface between the solder joint and metal bond pad/under bump metallization (UBM) exert a significant impact on the thermal–mechanical behavior of microelectronic packages because of their unique physical properties. In this study, a theoretical investigation of the [...] Read more.
The intermetallic compounds (IMCs) at the interface between the solder joint and metal bond pad/under bump metallization (UBM) exert a significant impact on the thermal–mechanical behavior of microelectronic packages because of their unique physical properties. In this study, a theoretical investigation of the physical properties, namely structural, mechanical, and thermodynamic properties, of the Ag9In4 IMC was conducted using ab initio density functional theory (DFT) calculations. The calculated equilibrium lattice constants were in good agreement with the literature experimental data. Furthermore, with the calculated elastic constants, we can derive the ductility and brittleness nature, elastic anisotropy, and direction-dependent elastic properties of Ag9In4 through several elastic indices, three-dimensional surface representation, and two-dimensional projections of elastic properties. The calculations inferred that the cubic Ag9In4 IMC confers structural and mechanical stability, ductility, relative low stiffness and hardness, and elastic anisotropy. Finally, the thermodynamic properties, i.e., Debye temperature, heat capacity, and minimum thermal conductivity, were also investigated. Evidently, the low-temperature heat capacity conforms to the Debye heat capacity theory and the high-temperature one complies with the classical Dulong–Petit law. Full article
(This article belongs to the Special Issue Multi-Scale Simulation of Metallic Materials)
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14 pages, 5299 KiB  
Article
Molecular Dynamics Simulation of Nanoindentation of Nb-Zr Alloys with Different Zr Content
by Junzhao Ren, Hongyan Wu, Lu Wang, Zhehang Fan, Yanzhao Qiu, Lu Yu and Enxi Shi
Metals 2022, 12(11), 1820; https://doi.org/10.3390/met12111820 - 27 Oct 2022
Cited by 1 | Viewed by 1861
Abstract
To understand the nanomechanical behaviors of the Nb-based alloys with Zr addition at room/high temperature, the molecular dynamics simulations of nanoindentation are conducted. In this work, the load-unload displacement curve, hardness, and dislocation characteristics of Nb-Zr alloys with varying Zr content ranging from [...] Read more.
To understand the nanomechanical behaviors of the Nb-based alloys with Zr addition at room/high temperature, the molecular dynamics simulations of nanoindentation are conducted. In this work, the load-unload displacement curve, hardness, and dislocation characteristics of Nb-Zr alloys with varying Zr content ranging from 0 to 5 wt.% are studied. The simulation results are found to closely agree with the experimental one at 1 wt.%, therefore showing the reliability of the simulation. Moreover, considering distinct responses of alloys to different service temperature, the high-temperature nanoindentation are performed. The effects of Zr addition on the mechanical deformation under both temperatures are compared. The same phenomenon is found such that the optimum concentration range yielding the greatest hardness is 1–3 wt.%. The elastic modulus of NbZr alloy improves with elevated concentration at room temperature, while the hardness at higher temperature exhibits the opposite trend. This is attributed to the higher amplitude of atomic vibrations at high temperatures, which is more likely to deviate atoms from their equilibrium positions and weaken the pinning effect under external loading. Therefore, we believe that our studies on the nanomechanical mechanisms of materials at room/high temperature will provide an effective way for the alloying optimization design. Full article
(This article belongs to the Special Issue Multi-Scale Simulation of Metallic Materials)
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14 pages, 2765 KiB  
Article
Crystal Chemistry and Electronic Properties of the Al-Rich Compounds, Al2Cu, ω-Al7Cu2Fe and θ-Al13Fe4 with Cu Solution
by Changming Fang, Maaouia Souissi, Zhongping Que and Zhongyun Fan
Metals 2022, 12(2), 329; https://doi.org/10.3390/met12020329 - 13 Feb 2022
Cited by 7 | Viewed by 2032
Abstract
In this work, we investigate Cu solution in θ-Al13Fe4 and related Al-rich ω-Al7Cu2Fe and Al2Cu phases in the Al-Cu-Fe system using the first-principles density functional theory (DFT) with on-site Coulomb interaction correction. The results [...] Read more.
In this work, we investigate Cu solution in θ-Al13Fe4 and related Al-rich ω-Al7Cu2Fe and Al2Cu phases in the Al-Cu-Fe system using the first-principles density functional theory (DFT) with on-site Coulomb interaction correction. The results show preference of Cu at Al7, forming a ternary θ-Al76Cu2Fe24 at ambient conditions, and both Al7 and Al9 sites (in Grin’s note), forming θ-(Al76−xCu2+x)Fe24 at a high temperature. The relative stability of the Al-rich compounds and their crystal and electronic properties are investigated. We show the importance of the Hubbard U correction to the standard DFT functionals for Cu-containing metallic materials. This study helps characterize the intermetallic compounds in Cu-containing Al alloys, and helps further control Fe-containing intermetallic compounds in the solidification of Al-based alloys. Full article
(This article belongs to the Special Issue Multi-Scale Simulation of Metallic Materials)
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