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Crystals
Special Issues
Microstructure and Properties of Intermetallic Compounds
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Microstructure and Properties of Intermetallic Compounds

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (20 February 2025) | Viewed by 5932

Special Issue Editors

Dr. Zhongping Que

E-Mail Website
Guest Editor
Brunel Centre for Advanced Solidification Technology (BCAST), Brunel University London, Uxbridge UB8 3PH, UK
Interests: solidification; intermetallic compounds; Al alloys; sustainable metals; heterogeneous nucleation.
Dr. David Holec

E-Mail Website
Guest Editor
Department of Materials Science, Montanuniversität Leoben, Leoben, Austria
Interests: atomistic modeling; DFT; multiscale/multimethod; coatings; intermetallics; nanoparticles
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The continuous development of science and technology requires the availability of functional materials with exceptional properties. Intermetallic Compounds (IMCs), also known as intermetallics, intermetallic alloys, ordered intermetallic alloys, or long-range-ordered alloys, have been extensively studied due to their corrosion resistance, high-temperature mechanical properties, hydrogen storage ability, magnetic properties, shape memory, electrical conductivity, and more.

The Special Issue “Microstructure and Properties of Intermetallic Compounds” aims to gather cutting-edge research and advancements in the field of intermetallic compounds. We invite researchers and scientists to present their latest findings, theories, and experimental results related to the microstructure and properties of intermetallic compounds. Potential topics include, but are not limited to:

  • Synthesis and characterization techniques for intermetallic compounds: Contributions discussing innovative synthesis methods, including alloying, mechanical alloying, and thin film deposition, as well as advanced characterization techniques like X-ray diffraction, scanning electron microscopy, and transmission electron microscopy are welcome.
  • Microstructural investigation of intermetallic compounds: Studies exploring the microstructure evolution, phase transformation, and its impact on the properties of intermetallic compounds are encouraged. Investigations on defects, grain boundaries, and interfaces are of particular interest.
  • Mechanical properties of intermetallic compounds: Submissions shedding light on the mechanical behavior, such as strength, toughness, fatigue resistance, and creep properties, are sought. This includes discussions on deformation mechanisms and structure–property relationships.
  • Thermodynamic and kinetic aspects of intermetallics: Manuscripts focusing on phase stability, thermodynamic calculations, diffusion, and atomic mobilities in intermetallic compounds are of interest. Topics related to chemical reactions and phase equilibria are also within the scope.
  • Applications of intermetallic compounds: Contributions highlighting the application-oriented aspects of intermetallic compounds in fields such as aerospace, automotive, energy, and electronics are encouraged. These may include studies on the development of intermetallic-based alloys, coatings, and composites.

Original research papers and state-of-the-art reviews are welcome. If you would like to submit a paper and have any questions, feel free to contact any guest editor and in-house editor Mr. Mars Tan (mars.tan@mdpi.com).

Dr. Zhongping Que
Dr. David Holec
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 2100 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

  • intermetallic
  • intermetallic phases and alloys
  • powder metallurgy
  • crystal structure
  • chemical bonding
  • microstructure characterization

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Published Papers (5 papers)

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Research

16 pages, 13677 KiB  
Article
Ab Initio Study of the Energetics, Electronic Properties, and Chlorine Migration Behavior of B2-FeAl (110) Surface by Microalloying
by Weiqian Chen, Peiqing La, Ruojiao Yin, Lei Wan, Yong Du and Yibing Zheng
Crystals 2025, 15(1), 46; https://doi.org/10.3390/cryst15010046 - 31 Dec 2024
Cited by 1 | Viewed by 641
Abstract
Ab initio methods based on DFT are utilized to study the formation energy, adsorption energy, and electronic properties of pure and X-doped (X = Mo, Ti, Ni) B2-FeAl (110) surface configurations. The effect of microalloying element doping on the corrosion resistance of B2-FeAl [...] Read more.
Ab initio methods based on DFT are utilized to study the formation energy, adsorption energy, and electronic properties of pure and X-doped (X = Mo, Ti, Ni) B2-FeAl (110) surface configurations. The effect of microalloying element doping on the corrosion resistance of B2-FeAl coating to molten chlorinated salts was evaluated by the CI-NEB method. Our results show that the Ni atom preferentially occupies the position of the Fe atom, while the Mo and Ti atoms preferentially replace the Al atom in the supercell. The Cl atom tends to be adsorbed at the SB-FeAl site on a pure B2-FeAl (110) surface. The adsorption energies of a single chlorine atom at stable adsorption sites of Ni-doped B2-FeAl (110) surface are small, which means that Ni doping reduces the possibility of corrosion. The PDOS diagrams confirm that for the chlorine adsorption model of Mo-doped B2-FeAl (110) surface, strong hybridization between Mo-d, Al-p, and Fe-d orbitals occur in the energy region of −4.5~−2 eV and 0.5~2.5 eV, while in the energy range of −7.0~4.8 eV, Cl-p interacts with Mo-d and Al-s, respectively, indicating that Cl bonds with Mo and Al atom, respectively. The addition of Mo and Ni hinders the diffusion of chlorine atoms on the surface, weakens the corrosion rate of B2-FeAl in chlorinated molten salt, and improves the corrosion resistance of B2-FeAl coating. However, Ti doping promotes the migration of chlorine atoms and increases the corrosion rate of B2-FeAl in chlorinated molten salt to a certain extent. The aim of this study is to reveal the corrosion resistance mechanism of FeAl coating from the atomic level and provide a theoretical basis for the application of chloride molten salt as an efficient heat storage medium in the field of photothermal. Full article
(This article belongs to the Special Issue Microstructure and Properties of Intermetallic Compounds)
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11 pages, 2504 KiB  
Article
An Analytical Study for Explosive Grain Initiation
by Feng Gao and Zhongyun Fan
Crystals 2024, 14(11), 940; https://doi.org/10.3390/cryst14110940 - 30 Oct 2024
Cited by 1 | Viewed by 655
Abstract
The most common form of solidification of metals is heterogeneous nucleation, in which the particles, regardless of whether they are endogenous or exogenous, nucleate the primary crystal phase, becoming solid crystal particles and, subsequently, initiating into grains during solidification. Explosive grain initiation has [...] Read more.
The most common form of solidification of metals is heterogeneous nucleation, in which the particles, regardless of whether they are endogenous or exogenous, nucleate the primary crystal phase, becoming solid crystal particles and, subsequently, initiating into grains during solidification. Explosive grain initiation has been proposed recently for these particles, which have significant nucleation undercooling, in which once nucleation happens, a certain number of solid particles can initiate into grains simultaneously, resulting in recalescence. This is a different form of grain initiation and has high potential for more significant grain refinement in casting alloys. In this work, an analytical model is designed to describe explosive grain initiation, based on which the criteria for the three different grain initiation forms, explosive grain initiation (EGI), hybrid grain initiation (HGI), and progressive grain initiation (PGI), are derived. These criteria are employed to develop a grain initiation map for the Mg-Al alloy system inoculated with nucleant particles having a log-normal size distribution. This work can not only help us to understand the effect of each condition, such as the cooling rate and the solute concentration, on grain initiation behaviors, but also predict the grain size for alloy systems with relatively impotent nucleant particles during solidification. Full article
(This article belongs to the Special Issue Microstructure and Properties of Intermetallic Compounds)
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17 pages, 9494 KiB  
Article
Influences of Zr and V Addition on the Crystal Chemistry of θ-Al13Fe4 and the Grain Refinement of α-Al in an Al-4Fe Alloy Based on Experiment and First-Principle Calculations
by Zhongping Que, Changming Fang, Junhai Xia and Zhongyun Fan
Crystals 2024, 14(10), 879; https://doi.org/10.3390/cryst14100879 - 9 Oct 2024
Viewed by 1131
Abstract
Fe-containing intermetallic compounds (IMCs) are among the most detrimental second phases in aluminum alloys. One particularly harmful type is θ-Al13Fe4, which exhibits a needle- or plate-like morphology, leading to greater degradation of mechanical properties compared to other Fe-IMCs with [...] Read more.
Fe-containing intermetallic compounds (IMCs) are among the most detrimental second phases in aluminum alloys. One particularly harmful type is θ-Al13Fe4, which exhibits a needle- or plate-like morphology, leading to greater degradation of mechanical properties compared to other Fe-IMCs with more compact structures, such as α-Al15(Fe,Mn)3Si2. The addition of alloying elements is a crucial strategy for modifying the microstructure during the solidification process of aluminum alloys. This study investigates the effects of adding vanadium (V) and zirconium (Zr) on the morphology and crystal chemistry of θ-Al13Fe4 in an Al-4Fe alloy, employing a combination of experimental observations, first-principle calculations, and thermodynamic analysis. Our findings indicate that zirconium significantly refines both the primary θ-Al13Fe4 particles and the α-Al grains. Additionally, a small amount of vanadium can be incorporated into one of the Wyckoff 4i Al sites in θ-Al13Fe4, rather than occupying any Fe sites, under casting conditions, in addition to the formation of binary Al-V phases. Full article
(This article belongs to the Special Issue Microstructure and Properties of Intermetallic Compounds)
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13 pages, 3083 KiB  
Article
Effect of Lattice Misfit on the Stability of the Misfit Layer Compound (SnS)1+xNbS2
by Changming Fang
Crystals 2024, 14(9), 756; https://doi.org/10.3390/cryst14090756 - 26 Aug 2024
Cited by 1 | Viewed by 1135
Abstract
The prototype misfit layer compound (SnS)1.17NbS2 consists alternatingly of a metallic triatomic NbS2 layer, in which Nb atoms are sandwiched by S atoms, and an insulating SnS double layer featuring a NaCl-type structure. Here we investigate the effect of [...] Read more.
The prototype misfit layer compound (SnS)1.17NbS2 consists alternatingly of a metallic triatomic NbS2 layer, in which Nb atoms are sandwiched by S atoms, and an insulating SnS double layer featuring a NaCl-type structure. Here we investigate the effect of lattice misfit on the stability and chemical bonding in the misfit layer compound using a first-principles density functional theory approach. The calculations show that for the (SnS)1+xNbS2 approximants, the most stable one has x = 0.167, close to the experimental observations. Charge analysis finds a moderate charge transfer from SnS to NbS2. Sn or S vacancies in the SnS part affect the electronic properties and interlayer interactions. The obtained information here helps in understanding the mechanism of formation and stability of misfit layer compounds and ferecrystals and further contributes to the design of novel multilayer compounds and emerging van der Waals heterostructures. Full article
(This article belongs to the Special Issue Microstructure and Properties of Intermetallic Compounds)
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13 pages, 1480 KiB  
Article
Local Charge Distribution in GaxPdy Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations
by Tanakorn Wonglakhon, Sven Maisel, Andreas Görling and Dirk Zahn
Crystals 2024, 14(7), 592; https://doi.org/10.3390/cryst14070592 - 27 Jun 2024
Cited by 1 | Viewed by 1762
Abstract
We combine the charge equilibration (QEq) method with the modified embedded atom model (MEAM) to describe a series of intermetallic GaxPdy compounds at near DFT accuracy. Apart from structure, energetics and elastic properties, a particular focus is dedicated to the [...] Read more.
We combine the charge equilibration (QEq) method with the modified embedded atom model (MEAM) to describe a series of intermetallic GaxPdy compounds at near DFT accuracy. Apart from structure, energetics and elastic properties, a particular focus is dedicated to the partial charges on Ga and Pd sites in the bulk and on flat/terraced surfaces. By the example of GaPd2, we suggest a computationally very efficient approach to assessing the crystal faces and steps of interesting prospect for catalytic activity. To this end, we suggest enhanced catalytic activity of (010) faces by our simulation models that demonstrate particularly large charge transfer between surface Ga and Pd species, namely +0.8 and −0.4, whereas for the (100) and (001) faces local polarization is less than +0.6 and −0.3, respectively. Moreover, the study of rough surfaces is demonstrated from a small series of 10 nm sized simulation models featuring terraces. Local polarization of the atoms at the steps ranges from +0.5 to +1.1 and −0.5 to −0.3 for the Ga and Pd species, respectively. Full article
(This article belongs to the Special Issue Microstructure and Properties of Intermetallic Compounds)
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