Combinatorial and High-Throughput Discovery of New Metallic Materials

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystalline Metals and Alloys".

Deadline for manuscript submissions: closed (31 March 2022) | Viewed by 5537

Special Issue Editors

Laboratory of Mechanics of Materials and Nanostructures, Empa-Swiss Federal Laboratories for Materials Science and Technology, Ueberlandstrasse 129, 8600 Dübendorf, Switzerland
Interests: combinatorial and high-throughput materials science; metallurgical alloy design; steels; hardfacing alloys; complex concentrated alloys; high entropy alloys; thin films
Special Issues, Collections and Topics in MDPI journals
Laboratory of Mechanics of Materials and Nanostructures, Empa-Swiss Federal Laboratories for Materials Science and Technology, Ueberlandstrasse 129, 8600 Dübendorf, Switzerland
Interests: combinatorial thin film science; microstructure–property relations of thin films and interfaces; functionalization of coatings for space and terrestrial applications; thin film metallic glasses.
School of Materials Science and Engineering, Zhejiang University, Hangzhou 310000, China
Interests: alloy design and behavior; structural materials under extreme conditions; multiscale mechanical behaviors; physical metallurgy; metal and alloys; single crystals; plasticity
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Throughout history, many advancements of civilizations occurred with the discovery, development, and application of metals, shaping societies by evolving the way that people live. Around 10,000 years ago, humans started making objects from metals, such as gold, silver, and copper. Nowadays, we use 105 metallic alloys. By harnessing the potential of these materials, we have been able to accomplish many outstanding deeds, from biomedical applications and sustainable energy development and transportation to space exploration. In recent years, significant improvements in the search for new metallic materials have been facilitated by the development of property-prediction models, combinatorial synthesis, and high-throughput characterization techniques, e.g., high-speed nanoindentation, automatic chemical analysis, and phase analysis with programmable sample-positioning stages. In contrast to conventional methods, high-throughput approaches allow for the fast screening of a wide range of compositions and their correlation with sought-after properties, e.g., mechanical, optical, and magnetic properties. As a result, the discovery and optimization of materials can be significantly accelerated. If we only consider 50 elements from the periodic table, the number of alloys to be explored exceeds the number of stars in the observable universe, i.e., >1021. So, how should we proceed and will the discovery of new materials propel us towards a new era?

This Special Issue aims to summarize state-of-the-art theoretical and experimental findings relevant to the development of high-throughput materials science techniques. Research works reporting the discovery of novel metallic materials via combinatorial and high-throughput approaches are additionally welcome. Potential topics include, but are not limited to:

  • theoretical and computational approaches to phase selection (empirical rules, CALPHAD, machine learning, molecular dynamics, density functional theory);
  • combinatorial synthesis of metallic materials libraries;
  • processing–structure­–properties–performance relationships; and
  • developments in high-throughput characterization techniques.
Dr. Krzysztof Wieczerzak
Dr. Barbara Putz
Prof. Dr. Hongbin Bei

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. Crystals 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 materials science
  • materials libraries
  • combinatorial synthesis
  • thermodynamics
  • kinetics
  • chemistry
  • phase composition
  • microstructure
  • properties
  • performance.

Published Papers (2 papers)

Order results
Result details
Select all
Export citation of selected articles as:

Research

16 pages, 2714 KiB  
Article
Extreme Learning Machine Approach to Modeling the Superconducting Critical Temperature of Doped MgB2 Superconductor
by Sunday Olusanya Olatunji and Taoreed Owolabi
Crystals 2022, 12(2), 228; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst12020228 - 07 Feb 2022
Cited by 2 | Viewed by 1264
Abstract
Magnesium diboride (MgB2) superconductor combines many unique features such as transparency of its grain boundaries to super-current flow, large coherence length, absence of weak links and small anisotropy. Doping is one of the mechanisms for enhancing these features, as well as [...] Read more.
Magnesium diboride (MgB2) superconductor combines many unique features such as transparency of its grain boundaries to super-current flow, large coherence length, absence of weak links and small anisotropy. Doping is one of the mechanisms for enhancing these features, as well as the superconducting critical temperature, of the compound. During the process of doping, the MgB2 superconductor structural lattice is often distorted while the room temperature resistivity, as well as residual resistivity ratio, contributes to the impurity scattering in the lattice of doped samples. This work develops three extreme learning machine (ELM)-based empirical models for determining MgB2 superconducting critical temperature (TC) using structural distortion as contained in lattice parameters (LP) of doped superconductor, room temperature resistivity (RTR) and residual resistivity ratio (RRR) as descriptors. The developed models are compared with nine different existing models in the literature using different performance metrics and show superior performance over the existing models. The developed SINE-ELM-RTR model performs better than Intikhab et al. (2021)_linear model, Intikhab et al. (2021)_Exponential model, Intikhab et al. (2021)_Quadratic model, HGA-SVR-RRR(2021) model and HGA-SVR-CLD(2021) model with a performance improvement of 32.67%, 29.56%, 20.04%, 8.82% and 13.51%, respectively, on the basis of the coefficient of correlation. The established empirical relationships in this contribution will be of immense significance for quick estimation of the influence of dopants on superconducting transition temperature of MgB2 superconductor without the need for sophisticated equipment while preserving the experimental precision. Full article
(This article belongs to the Special Issue Combinatorial and High-Throughput Discovery of New Metallic Materials)
Show Figures

Figure 1

19 pages, 4967 KiB  
Article
Studying the Damage Evolution and the Micro-Mechanical Response of X8CrMnNi16-6-6 TRIP Steel Matrix and 10% Zirconia Particle Composite Using a Calibrated Physics and Crystal-Plasticity-Based Numerical Simulation Model
by Faisal Qayyum, Sergey Guk and Ulrich Prahl
Crystals 2021, 11(7), 759; https://0-doi-org.brum.beds.ac.uk/10.3390/cryst11070759 - 29 Jun 2021
Cited by 13 | Viewed by 3555
Abstract
The mechanical behavior of newly developed composite materials is dependent on several underlying microstructural phenomena. In this research, a periodic 2D geometry of cast X8CrMnNi16-6-6 steel and 10% zirconia composite is virtually constructed by adopting microstructural attributes from literature. A physics-based crystal plasticity [...] Read more.
The mechanical behavior of newly developed composite materials is dependent on several underlying microstructural phenomena. In this research, a periodic 2D geometry of cast X8CrMnNi16-6-6 steel and 10% zirconia composite is virtually constructed by adopting microstructural attributes from literature. A physics-based crystal plasticity model with ductile damage criterion is used for defining the austenitic steel matrix. The zirconia particles are assigned elastic material model with brittle damage criterion. Monotonic quasi-static tensile load is applied up to 17% of total strain. The simulation results are analyzed to extract the global and local deformation, transformation, and damage behavior of the material. The comprehensively constructed simulation model yields the interdependence of the underlaying microstructural deformation phenomena. The local results are further analyzed based on the interlocked and free regions to establish the influence of zirconia particles on micro-mechanical deformation and damage in the metastable austenite matrix. The trends and patterns of local strain and damage predicted by the simulation model results match the previously carried out in-situ tensile tests on similar materials. Full article
(This article belongs to the Special Issue Combinatorial and High-Throughput Discovery of New Metallic Materials)
Show Figures

Graphical abstract

Back to TopTop