Prediction of Phase Stability and Mechanical Properties of Novel Alloys

A special issue of Metals (ISSN 2075-4701). This special issue belongs to the section "Metal Casting, Forming and Heat Treatment".

Deadline for manuscript submissions: closed (29 October 2021) | Viewed by 7081

Special Issue Editors


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Guest Editor
Materalia Group, National Centre for Metallurgical Research (CENIM-CSIC), Av. de Gregorio del Amo No. 8, Madrid E-28040, Spain
Interests: simulation and modelling; steels; high entropy alloys; atomistic simulations; microstructural evolution; fatigue

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Guest Editor
Faculty of Materials Science and Engineering, Warsaw University of Technology, ul. Wołoska 141, 02-507 Warsaw, Poland
Center of Digital Science and Technology, Cardinal Stefan Wyszyński University, Warsaw, ul. Wóycickiego 1/3 Building 21, 01-938 Warsaw, Poland
Interests: atomistic simulations; density functional theory; Monte Carlo simulations; phase stability; mechanical properties; irradiation properties; multi-component alloys; high entropy alloys

Special Issue Information

Dear Colleagues,

The development of new materials has triggered and often revolutionized technological progress. Some of the human ages are named after the discovery of new materials, such as the Bronze Age and the Iron Age, since these metals allowed significant development of humanity in many ways. At the present time, the amount and types of materials used are vast, and modern applications in energy, aeronautics, automotive, space, chemical, machinery, electrical, scientific equipment, construction, packaging, computing, and health are hardly conceivable without the use of materials with properties that suit their purposes.

Metals and alloys have been indispensable for this technological progress, and some of the new social challenges that need to be addressed demand the discovery of new alloys with improved properties. This is the case for extreme environment applications, such as aero-engines, rockets, light transport, nuclear reactors, and energy generators, to name a few. Furthermore, additive manufacturing, a novel processing technique with outstanding design freedom and flexibility, requires new material compositions. The current commercially available alloys, optimized for cast and wrought processes, are incompatible with the new design capabilities of this new manufacturing technology.

With the advent of powerful computational techniques and novel methodologies, the design of new alloys no longer follows the traditional trial and error procedure. Instead, atomistic simulations are linked to microstructural evolutionary approaches and predictive methods for mechanical performance, which all are techniques empowered by the use of data-driven and machine learning methods.

This Special Issue of Metals on “Prediction of Phase Stability and Mechanical Properties of Novel Alloys” responds to the above-mentioned requirements for new materials. The areas of interest will cover the development of new and unexplored alloys with the use of predictive approaches for the purpose of explaining and predicting their microstructural and/or mechanical properties.

Dr. Isaac Toda-Caraballo
Dr. Jan Wróbel
Guest Editors

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Keywords

  • new alloys
  • phase stability
  • mechanical properties
  • alloy design
  • simulation and modelling
  • multi-scale modelling

Published Papers (3 papers)

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Research

23 pages, 8225 KiB  
Article
Microstructural Stability of the CoCrFe2Ni2 High Entropy Alloys with Additions of Cu and Mo
by Isaac Toda-Caraballo, Jose Antonio Jiménez, Srdjan Milenkovic, Jorge Jimenez-Aguirre and David San-Martín
Metals 2021, 11(12), 1994; https://doi.org/10.3390/met11121994 - 9 Dec 2021
Cited by 2 | Viewed by 2720
Abstract
New High Entropy Alloys based on the CoCrFe2Ni2 system have been developed by adding up to 10 at. % of Cu, Mo, and Cu + Mo in different amounts. These alloys showed a single face-centred cubic (FCC) structure after homogenization [...] Read more.
New High Entropy Alloys based on the CoCrFe2Ni2 system have been developed by adding up to 10 at. % of Cu, Mo, and Cu + Mo in different amounts. These alloys showed a single face-centred cubic (FCC) structure after homogenization at 1200 °C. In order to evaluate their thermal stability, aging heat treatments at 500, 700, and 900 °C for 8 h were applied to study the possible precipitation phenomena. In the alloys where only Cu or Mo was added, we found the precipitation of an FCC Cu-rich phase or the µ phase rich in Mo, respectively, in agreement with some of the results previously shown in the literature. Nevertheless, we have observed that when both elements are present, Cu precipitation does not occur, and the formation of the Mo-rich phase is inhibited (or delayed). This is a surprising result as Cu and Mo have a positive enthalpy of mixing, being immiscible in a binary system, while added together they improve the stability of this system and maintain a single FCC crystal structure from medium to high temperatures Full article
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15 pages, 3380 KiB  
Article
High-Temperature Surface Oxide Growth Kinetics of Al–Si–Zr Bulk Alloys and Ribbons
by Denitsa Kiradzhiyska, Gueorgui Vassilev, Rositsa Mancheva, Svetlana Yaneva and Nikolina Milcheva
Metals 2021, 11(12), 1893; https://doi.org/10.3390/met11121893 - 25 Nov 2021
Viewed by 1503
Abstract
A typical modification technique of the functional properties of Al–Si based alloys is the addition of some third element in trace level. In the present work, ternary Al–Si–Zr bulk and ribbon alloys have been prepared. The kinetics of high-temperature surface oxidation has been [...] Read more.
A typical modification technique of the functional properties of Al–Si based alloys is the addition of some third element in trace level. In the present work, ternary Al–Si–Zr bulk and ribbon alloys have been prepared. The kinetics of high-temperature surface oxidation has been studied by thermogravimetric method. It was found that at the start of the experiment the chemical reaction velocity is rate-controlling while for longer times the (oxygen) diffusion is the rate-controlling process. Activation energy of the two stages of oxidation has been obtained. Additional studies such as thermochemical analysis, optical and electron microscopy, and microhardness tests have been done. Full article
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22 pages, 9350 KiB  
Article
Composition Stability and Cr-Rich Phase Formation in W-Cr-Y and W-Cr-Ti Smart Alloys
by Damian Sobieraj, Jan S. Wróbel, Mark R. Gilbert, Andrey Litnovsky, Felix Klein, Krzysztof J. Kurzydłowski and Duc Nguyen-Manh
Metals 2021, 11(5), 743; https://doi.org/10.3390/met11050743 - 30 Apr 2021
Cited by 5 | Viewed by 2087
Abstract
W-Cr-Y smart alloys are potential material candidates for plasma facing components due to their protective behaviour during the loss-of-coolant accident (LOCA), while maintaining beneficial properties of W during the normal operation of the fusion power plant. During plasma exposure, the lighter alloying elements [...] Read more.
W-Cr-Y smart alloys are potential material candidates for plasma facing components due to their protective behaviour during the loss-of-coolant accident (LOCA), while maintaining beneficial properties of W during the normal operation of the fusion power plant. During plasma exposure, the lighter alloying elements are preferentially sputtered at the surface, but in case of a LOCA, the plasma quenches and sputtering stops and diffusion of the alloying elements to the surface becomes intensive. The diffusion of Cr to the surface due to alloying elements (Y, Ti) yields a protective oxide layer stopping the sublimation of WO3. The phase stability and short-range ordering of ternary alloys in W-Cr-Y(Ti) systems has been investigated, using combination of Density Functional Theory (DFT) and Cluster Expansion (CE) methods with Monte-Carlo (MC) simulations. It has been found out from the DFT calculations, that all pairs in the W-Cr-Y system have positive values of the enthalpy of mixing, while most of the Cr-Ti and Ti-W binary structures have negative enthalpies of mixing. The shift in the short-range order as a function of temperature between Cr and W has been predicted as a result of Y addition in W-Cr-Y alloys compared to W70Cr30, by around 400 K towards lower temperatures. A strong tendency towards clustering of Y has been observed even at elevated temperatures (1800 K). The decrease of the order–disorder transition temperature (ODTT) as a result of the Y addition has been observed, while the addition of Ti has not shown any significant changes in the ordering of W-Cr-Ti alloys compared to W-Cr alloy. Our MC simulations showed that for the W70Cr29Y1 alloy the enthalpy of mixing (Hmix) value is positive in the whole analysed temperature range. Free energy of mixing above 1000 K has been calculated from the first nearest neighbours approximation for W70Cr29Y1 and W70Cr29Ti1 alloys. The results of the present investigations provide an insight enabling for optimizing chemical composition of materials for future plasma facing components. Full article
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