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Metals
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Multi-Scale Simulation of Metals and Alloys
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Multi-Scale Simulation of Metals and Alloys

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 (20 September 2024) | Viewed by 4036

Special Issue Editors

Prof. Dr. Hao Wang

E-Mail Website
Guest Editor
School of Materials and Chemistry/Interdisciplinary Center for Additive Manufacturing, University of Shanghai for Science and Technology, Shanghai, China
Interests: materials genome; advanced materials; additive manufacturing
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Wangyu Hu

E-Mail Website
Guest Editor
College of Materials Science and Engineering, Hunan University, Changsha 410082, China
Interests: analytic embedded atom potentials and Atomistic computer simulation (MD and MC); lattice defects; nanostructured metals and alloys; surface segregation, adsorption, and catalysis; light elements in metals and alloys; thermal barrier coatings
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue is dedicated to exploring the realm of multi-scale simulation of metals and alloys, aiming to delve into the intricacies of these materials across various dimensions. We invite contributions that showcase innovative simulation methodologies, spanning atomistic and molecular scales to macroscopic scales. The focus is on elucidating the complex behaviors, mechanical properties, phase transformations and structural evolution of metals and alloys through computational models that bridge multiple length and time scales. Articles presenting advancements in simulation techniques, validation against experimental data and their application in understanding material behavior under diverse conditions are encouraged. Additionally, interdisciplinary studies illustrating the intersection of simulation techniques with materials science, engineering and industry applications are welcomed. Join us in this exploration to unravel the multifaceted world of metals and alloys through the lens of simulation across scales.

Prof. Dr. Hao Wang
Prof. Dr. Wangyu Hu
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. 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

  • multiscale simulation
  • metals and alloys
  • defect behavior
  • mechanical property
  • phase transformation
  • microstructure evolution

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Published Papers (3 papers)

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Research

11 pages, 3670 KiB  
Article
Solute Segregation and Pinning Effect on Lateral Twin Boundary in Magnesium
by Haoyan Zhang, Qi Zhang, Haowen Sun, Mingyu Gong, Jian Wang and Yue Liu
Metals 2024, 14(8), 942; https://doi.org/10.3390/met14080942 - 18 Aug 2024
Viewed by 904
Abstract
Deformation twinning creates a three-dimensional twin domain via the migration of forward, normal and lateral twin boundaries (TBs) with respect to twin shear direction, normal to twin plane and twin lateral direction. Solute segregation and pinning effect on the forward and normal TBs [...] Read more.
Deformation twinning creates a three-dimensional twin domain via the migration of forward, normal and lateral twin boundaries (TBs) with respect to twin shear direction, normal to twin plane and twin lateral direction. Solute segregation and pinning effect on the forward and normal TBs have been experimentally observed and demonstrated via atomistic simulations. Here, we conducted a comprehensive study of solute segregation and the pinning effect on the lateral TBs in Mg. First-principles density functional theory calculations were used to obtain the segregation and formation energies of 19 alloying elements in coherent regions of lateral TBs. Alloying elements with greater difference in atomic radius from Mg generally show more negative segregation energy. Moreover, alloying elements with good solubility are selected to demonstrate the pinning effect on a coherent interface. Ge, Ga, Y, Gd, La and Ca show negative segregation energy and solubility energy, indicating that these elements can form stable segregation and have a strong pinning effect at the lateral boundary. Molecular dynamics simulations revealed that solutes in coherent regions are more effective in pinning lateral TBs than those in misfit regions. The results provide insight into the selection of solute atoms for tailoring twinning behavior. Full article
(This article belongs to the Special Issue Multi-Scale Simulation of Metals and Alloys)
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15 pages, 7779 KiB  
Article
Mechanical Properties of Interfaces between Mg and SiC: An Ab Initio Study
by Zhipeng Yao, Samaneh Nasiri, Mingjun Yang and Michael Zaiser
Metals 2024, 14(4), 467; https://doi.org/10.3390/met14040467 - 16 Apr 2024
Cited by 1 | Viewed by 1159
Abstract
Covalently bonded particles may exhibit extremely high strength, but their performance in the reinforcement of metal alloys crucially depends on the properties of their interfaces with the embedding matrix. Here, density functional theory is used for investigating a range of interface configurations between [...] Read more.
Covalently bonded particles may exhibit extremely high strength, but their performance in the reinforcement of metal alloys crucially depends on the properties of their interfaces with the embedding matrix. Here, density functional theory is used for investigating a range of interface configurations between magnesium and silicon carbide in view of their mechanical properties. Interfaces are analyzed not only in terms of interface energy/work of separation but also in terms of the interfacial shear stresses required to induce interface-parallel displacements. These properties are studied for bilayer systems with different orientations of the Mg and SiC layers and for different terminations of the SiC layer (Si or C atoms located at the interface). The results are discussed in terms of their implication for mechanical behavior of SiC reinforced Mg alloys. Full article
(This article belongs to the Special Issue Multi-Scale Simulation of Metals and Alloys)
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17 pages, 15088 KiB  
Article
Studying Plastic Deformation Mechanism in β-Ti-Nb Alloys by Molecular Dynamic Simulations
by Hongbo Wang, Bowen Huang, Wangyu Hu and Jian Huang
Metals 2024, 14(3), 318; https://doi.org/10.3390/met14030318 - 10 Mar 2024
Viewed by 1512
Abstract
Using molecular dynamics (MD) simulations, the transition of the plastic deformation mechanism of Ti-Nb alloys during the tensile process was studied, and the effects of temperature, Nb composition, and strain rate on the deformation mechanism were also investigated. The results show that the [...] Read more.
Using molecular dynamics (MD) simulations, the transition of the plastic deformation mechanism of Ti-Nb alloys during the tensile process was studied, and the effects of temperature, Nb composition, and strain rate on the deformation mechanism were also investigated. The results show that the deformation process of Ti-Nb alloys involves defect formation, followed by twinning and ω-phase transition, and ultimately, dislocation slip occurs. The <111>{112} slip makes the ω-phase easily overcome the transition energy barrier, inducing the phase transition in the twinning process. Increasing temperature will enhance the plasticity and reduce the strength of the material, while increasing Nb composition will have the opposite effect on the deformation. The simulations show a competition between twinning and dislocation slip mechanisms. With the increase in Nb content, the plastic deformation mechanism of the alloy will change from twinning to dislocation slip. In addition, the plastic strain range increases with the increase in the deformation rate in Ti-Nb alloys. At a higher strain rate, the alloy’s plastic strain range is affected by various deformation mechanisms, which significantly influence the plasticity of the material. The findings of this study provide further insights into the design of Ti-Nb-based alloys. Full article
(This article belongs to the Special Issue Multi-Scale Simulation of Metals and Alloys)
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