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Advanced Materials under Extreme Environments
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Advanced Materials under Extreme Environments

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Physics".

Deadline for manuscript submissions: closed (20 December 2023) | Viewed by 3761

Special Issue Editor

Dr. Gustavo Costa

E-Mail Website
Guest Editor
NASA Glenn Research Center, Cleveland, OH, USA
Interests: thermochemistry of aerospace materials in extreme environments

Special Issue Information

Dear Colleagues,

The continuous and increasing demand for energy production and storage, aerospace transportation, and planetary exploration has driven the need to develop new materials and characterize their physical and chemical properties in extreme environmental conditions.  Extreme conditions such as elevated temperatures and pressures, high radiation fields, and corrosive environments are encountered in nuclear energy, aeronautical and space applications.

In this upcoming Special Issue of Materials, entitled “The Advanced Materials in Extreme Environments”, welcomes contributions from all STEM fields related to experimental and theoretical research into advanced materials which have applications in extreme conditions on Earth and other planetary bodies of our solar system. Our intention is to emphasize all classes of advanced materials (metallic alloys, ceramics, polymers, and composites) exposed to extremes such as high temperatures, cryogenic conditions, high pressure, ultra-high vacuums, radiation fields, and far-from-equilibrium conditions.

Dr. Gustavo Costa
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. Materials is an international peer-reviewed open access semimonthly 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

  • extreme environments
  • materials
  • corrosion
  • degradation
  • resistance
  • ceramics
  • alloys
  • composites

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

Published Papers (2 papers)

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Research

19 pages, 3479 KiB  
Article
Theoretical Prediction of Thermal Expansion Anisotropy for Y2Si2O7 Environmental Barrier Coatings Using a Deep Neural Network Potential and Comparison to Experiment
by Cameron J. Bodenschatz, Wissam A. Saidi, Jamesa L. Stokes, Rebekah I. Webster and Gustavo Costa
Materials 2024, 17(2), 286; https://doi.org/10.3390/ma17020286 - 5 Jan 2024
Cited by 2 | Viewed by 1794
Abstract
Environmental barrier coatings (EBCs) are an enabling technology for silicon carbide (SiC)-based ceramic matrix composites (CMCs) in extreme environments such as gas turbine engines. However, the development of new coating systems is hindered by the large design space and difficulty in predicting the [...] Read more.
Environmental barrier coatings (EBCs) are an enabling technology for silicon carbide (SiC)-based ceramic matrix composites (CMCs) in extreme environments such as gas turbine engines. However, the development of new coating systems is hindered by the large design space and difficulty in predicting the properties for these materials. Density Functional Theory (DFT) has successfully been used to model and predict some thermodynamic and thermo-mechanical properties of high-temperature ceramics for EBCs, although these calculations are challenging due to their high computational costs. In this work, we use machine learning to train a deep neural network potential (DNP) for Y2Si2O7, which is then applied to calculate the thermodynamic and thermo-mechanical properties at near-DFT accuracy much faster and using less computational resources than DFT. We use this DNP to predict the phonon-based thermodynamic properties of Y2Si2O7 with good agreement to DFT and experiments. We also utilize the DNP to calculate the anisotropic, lattice direction-dependent coefficients of thermal expansion (CTEs) for Y2Si2O7. Molecular dynamics trajectories using the DNP correctly demonstrate the accurate prediction of the anisotropy of the CTE in good agreement with the diffraction experiments. In the future, this DNP could be applied to accelerate additional property calculations for Y2Si2O7 compared to DFT or experiments. Full article
(This article belongs to the Special Issue Advanced Materials under Extreme Environments)
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11 pages, 2280 KiB  
Article
First-Principles Study of Adsorption of Pb Atoms on 3C-SiC
by Michal Komorowicz, Kazimierz Skrobas and Konrad Czerski
Materials 2023, 16(20), 6700; https://doi.org/10.3390/ma16206700 - 16 Oct 2023
Cited by 1 | Viewed by 1383
Abstract
Changes in the atomic and electronic structure of silicon carbide 3C-SiC (β-SiC), resulting from lead adsorption, were studied within the density functional theory. The aim of the study was to analyze the main mechanisms occurring during the corrosion of this material. Therefore, the [...] Read more.
Changes in the atomic and electronic structure of silicon carbide 3C-SiC (β-SiC), resulting from lead adsorption, were studied within the density functional theory. The aim of the study was to analyze the main mechanisms occurring during the corrosion of this material. Therefore, the investigations focused on process-relevant parameters such as bond lengths, bond energies, Bader charges, and charge density differences. To compare the magnitude of the interactions, the calculations were conducted for three representative surfaces: (100, 110, and 111) with varying degrees of lead coverage. The results indicate that chemisorption occurs, with the strongest binding on the hexagonal surface (111) in interaction with three dangling bonds. The adsorption energy rises with increasing coverage, especially as the surface approaches saturation. As a result of these interactions, atomic bonds on the surface weaken, which affects the dissolution corrosion. Full article
(This article belongs to the Special Issue Advanced Materials under Extreme Environments)
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