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: 20 September 2024 | Viewed by 1379

Special Issue Editors


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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.

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Guest Editor
Department of Materials Science, Montanuniversität Leoben, Leoben, Austria
Interests: atomistic modeling; DFT; multiscale/multimethod; coatings; intermetallics; nanoparticles
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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 ([email protected]).

Dr. Zhongping Que
Dr. David Holec
Guest Editors

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Keywords

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

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Published Papers (1 paper)

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Research

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
Viewed by 1132
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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