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Metals
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Computational Modeling and Simulation in Metallic Materials Genome Engineering
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Computational Modeling and Simulation in Metallic Materials Genome Engineering

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 (30 September 2023) | Viewed by 2847

Special Issue Editor

Prof. Dr. Xiaoyu Chong

E-Mail Website
Guest Editor
Faculty of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China
Interests: material genetic engineering; first-principles calculations; CALPHAD modeling; machine learning

Special Issue Information

Dear Colleagues,

Computational materials science has become an important and necessary tool in the study of metallic materials. This research technique is applied through the whole process of material discovery, preparation and application. With the introduction and development of material genome engineering, high-throughput computation and multi-scale modeling are regarded as one of the three elements besides high-throughput experiments and databases.

In this Special Issue, we welcome articles that focus on the development of high-throughput algorithms and construction of cross-scale modeling for metal materials, the typical application cases to solve the critical issues in metal material research. Machine learning coupled with computational materials science is of especial interest.

Prof. Dr. Xiaoyu Chong
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

  • High-throughput calculations
  • Multiscale modeling
  • Machine learning
  • First-principles calculations
  • Thermodynamics
  • Mechanical properties
  • Thermal properties
  • Phase field
  • Finite element analysis

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Further information on MDPI's Special Issue polices can be found here.

Published Papers (2 papers)

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Research

17 pages, 7001 KiB  
Article
FEM Simulation on First-Step Drawing Process of Platinum-Clad Nickel Bars
by Yongtai Chen, Mingxiang Yang, Jieqiong Hu, Jiming Zhang, Youcai Yang and Ming Xie
Metals 2023, 13(8), 1462; https://doi.org/10.3390/met13081462 - 14 Aug 2023
Viewed by 973
Abstract
The purpose of this study is to investigate the effects of semi-angle and platinum tube wall thicknesses on the first-step drawing process of platinum-clad nickel bars using finite element simulation. Three different semi-angles of die (3°, 5°, 7°) and three different platinum tube [...] Read more.
The purpose of this study is to investigate the effects of semi-angle and platinum tube wall thicknesses on the first-step drawing process of platinum-clad nickel bars using finite element simulation. Three different semi-angles of die (3°, 5°, 7°) and three different platinum tube wall thicknesses (0.275 mm, 0.3 mm, 0.325 mm) were selected in the study. The effects of semi-angle and platinum tube wall thicknesses on drawing force, equivalent stress, cladding behavior and damage coefficients during the first-step drawing process were discussed in detail. The simulated results of cladding condition and damage obtained from Deform 3D V11 software are validated with experimental results, and it was found that the results were in good agreement. The results of this study may provide a reference for the practical production of platinum-clad nickel wires. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Metallic Materials Genome Engineering)
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14 pages, 5036 KiB  
Article
The Alloying Strategy to Tailor the Mechanical Properties of θ-Al13Fe4 Phase in Al-Mg-Fe Alloy by First-Principles Calculations
by Qianli Liu, Hao Zhang, Peng Jiang and Yifan Lv
Metals 2022, 12(12), 1999; https://doi.org/10.3390/met12121999 - 22 Nov 2022
Cited by 3 | Viewed by 1166
Abstract
As an important strengthening phase in Al-Mg-Fe alloy, the elastic and ductile–brittle characteristics of Al13Fe4 intermetallics hold prime significance in ascertaining the mechanical properties and potential application of Al-Mg-Fe alloys. In this study, multialloying of Co, Cu, Cr, Mn, and [...] Read more.
As an important strengthening phase in Al-Mg-Fe alloy, the elastic and ductile–brittle characteristics of Al13Fe4 intermetallics hold prime significance in ascertaining the mechanical properties and potential application of Al-Mg-Fe alloys. In this study, multialloying of Co, Cu, Cr, Mn, and Ni has been adopted for tuning the mechanical characteristics of the Al13Fe4 phase; their effects on mechanical features and electronic structure of the Al13Fe4 phase have been scrutinized systematically by first-principles calculations employing the density functional theory. The replacement of Fe with M (M = Co, Cu, Cr, Mn, and Ni) is energetically advantageous at 0 K, as evidenced by the negative cohesive energy and mixing enthalpy of all Al13(Fe,M)4 phases. Cu and Ni, on the contrary, have a detrimental impact on Al13Fe4′s modulus and hardness due to the evolution of chemical bonding strength. Co, Cr, and Mn are thus, interesting candidate elements. In the light of B/G and Poisson’s ratio (σ) criteria, Al13Fe4, Al13(Fe,Cu)4, and Al13(Fe,Ni)4 have superior ductility; however, Al13(Fe,Co), Al13(Fe,Mn), and Al13(Fe,Cr)4 tend to be brittle materials. Calculation-based findings show that Co, Cr, and Mn are appropriate alloying elements for enhancing fracture toughness, whereas Mn reduces Al13Fe4′s elastic anisotropy. The electronic structure assessment found that the mechanical properties of the intermetallics are predominantly influenced by the Al-M bonds when the alloying element M replaced Fe. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Metallic Materials Genome Engineering)
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