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Metals
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Progress of Computational Metal Science and Technology
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Progress of Computational Metal Science and Technology

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 October 2021) | Viewed by 7120

Special Issue Editor

Prof. Dr. Xing-Qiu Chen

E-Mail Website
Guest Editor
Shenyang National Laboratory for Materials Sciences, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China
Interests: first-principles calculations on metallic-based structural materials; intermetallics; phase transitions; thermodynamics; electronic structures; topological metals and alloys; modeling corrosion of metals and alloys

Special Issue Information

Dear Colleagues,

The investigation of metals and alloys has been carried out for hundreds of years, and the physical, chemical, and mechanical properties of many metals and alloys have been deeply studied and revealed. However, there are still many problems that warrant further study and attention—for example, the solution and segregation behavior of impurity elements in alloys, the trapping and diffusion behavior of hydrogen atoms in metals, and the interaction between atoms in multi-component alloys and high-entropy alloys. These worldwide research interests are not only difficult to characterize experimentally but also constitute great challenges to calculation. At present, with the rapid development of computational materials science, computational simulations focusing on metals and alloys have progressed into a new prosperous stage. Adopting advanced computational methods to reconsider and reinvestigate the traditional problems in metals and designing high-performance metallic alloys has always been the focus of academic attention. This Special Issue will focus on computational progresses related to the science and technology of metals and alloys. Topics of interest include but are not limited to multi-scale computational methods bridging from first-principle density functional theory to macroscopic finite element computation; machine learning and big data applications in metals and alloys; exploration of classical problems in alloys; computational design of new types of metal and alloy; systematically computational simulation of the relationship among composition–structure–properties–service of metals and alloys, and metal processing and forming simulation. Special attention will also be paid to the research of metal structure–function integration, high-entropy alloys, high-performance structural material, new metallic functional materials, etc. Research progress in computational methods, algorithms, and related software for metals and alloys is also welcomed.

Prof. Dr. Xing-Qiu Chen
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

  • Metals and alloys
  • Multi-scale computation
  • Machine learning and big data
  • High-entropy alloys
  • High-performance metallic alloys
  • Traditional problems of metals and alloys
  • Computational design of metals and alloys
  • Thermodynamics and kinetics of metals and alloys
  • Phase and phase diagram

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Published Papers (2 papers)

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Research

10 pages, 843 KiB  
Article
Calculation of Tc of Superconducting Elements with the Roeser–Huber Formalism
by Michael Rudolf Koblischka and Anjela Koblischka-Veneva
Metals 2022, 12(2), 337; https://doi.org/10.3390/met12020337 - 14 Feb 2022
Cited by 8 | Viewed by 4114
Abstract
The superconducting transition temperature, Tc, can be calculated for practically all superconducting elements using the Roeser–Huber formalism. Superconductivity is treated as a resonance effect between the charge carrier wave, i.e., the Cooper pairs, and a characteristic distance, x, in the [...] Read more.
The superconducting transition temperature, Tc, can be calculated for practically all superconducting elements using the Roeser–Huber formalism. Superconductivity is treated as a resonance effect between the charge carrier wave, i.e., the Cooper pairs, and a characteristic distance, x, in the crystal structure. To calculate Tc for element superconductors, only x and information on the electronic configuration is required. Here, we lay out the principles to find the characteristic lengths, which may require us to sum up the results stemming from several possible paths in the case of more complicated crystal structures. In this way, we establish a non-trivial relation between superconductivity and the respective crystal structure. The model enables a detailed study of polymorphic elements showing superconductivity in different types of crystal structures like Hg or La, or the calculation of Tc under applied pressure. Using the Roeser–Huber approach, the structure-dependent different Tc’s of practically all superconducting elements can nicely be reproduced, demonstrating the usefulness of this approach offering an easy and relatively simple calculation procedure, which can be straightforwardly incorporated in machine-learning approaches. Full article
(This article belongs to the Special Issue Progress of Computational Metal Science and Technology)
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15 pages, 3326 KiB  
Article
Thermodynamic Modeling of the Al–Co–Pd Ternary System, Aluminum Rich Corner
by Viera Homolová and Aleš Kroupa
Metals 2021, 11(11), 1803; https://doi.org/10.3390/met11111803 - 9 Nov 2021
Viewed by 2214
Abstract
The aluminum-rich corner of the Al–Co–Pd ternary system was thermodynamically modeled by the CALPHAD method in the present study. The ternary system is a complex system with many ternary phases (W, V, F, U, Y2, C2). All ternary phases, except phase U, were [...] Read more.
The aluminum-rich corner of the Al–Co–Pd ternary system was thermodynamically modeled by the CALPHAD method in the present study. The ternary system is a complex system with many ternary phases (W, V, F, U, Y2, C2). All ternary phases, except phase U, were modeled as stoichiometric compounds. The order–disorder model was used to describe the BCC–B2 and BCC-A2 phases. Solubility of the third element in binary intermetallic phases (Al5Co2, Al3Co, Al9Co2, Al13Co4, Al3Pd and Al3Pd2) was modeled. The experimental results collected from the literature were used in the optimization of the thermodynamic parameters. A good agreement between the experimental results and the calculations was achieved. Full article
(This article belongs to the Special Issue Progress of Computational Metal Science and Technology)
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