Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
4.4
2.9
Journals
Metals
Special Issues
Grain Boundary Segregation in Metallic Materials: Experiment and Modelling
share announcement

Grain Boundary Segregation in Metallic Materials: Experiment and Modelling

A special issue of Metals (ISSN 2075-4701).

Deadline for manuscript submissions: closed (30 November 2022) | Viewed by 7494

Special Issue Editors

Prof. Dr. Pavel Lejček

E-Mail Website
Guest Editor
Institute of Physics, Czech Academy of Sciences, Na Slovance 2, 182 21 Prague 8, Czech Republic
Interests: grain boundaries; interfacial segregation; additive manufacturing; severe plastic deformation;
Dr. Miroslav Černý

E-Mail Website
Guest Editor
Central European Institute of Technology (CEITEC), Brno University of Technology, Technická 2, CZ-616 69 Brno, Czech Republic
Interests: ab initio calculations; elasticity and strength of crystals; phonon spectra; interfaces

Special Issue Information

Dear Colleagues,

Grain boundary segregation is a phenomenon of increasing importance, mainly in connection with stabilization of nanocrystalline structures. Simultaneously, the interest in grain boundary segregation is accelerated by the development of the methods of theoretical calculations and their expansive applications.

However, all progress brings new questions and problems. One of the problems which needs to be clearly elucidated is the fact that experimentally determined segregation energies do not fit with those obtained from theoretical calculations in many cases. It may be connected with neglecting segregation entropies in theoretical calculations or with an inability to experimentally determine the segregation characteristics for individual grain boundary sites.

The aim of this Special Issue is to demonstrate recent progress in the field of grain boundary segregation with a special focus on comparison of experimental results and theoretical calculations. New experimental and theoretical approaches to the study of grain boundary segregation and their results are also well fitting with the aim of this Special Issue. Besides these fundamental problems, the results of the applications related to grain boundary segregation such as grain boundary engineering, the stabilization of nanocrystalline structures, and nonequilibrium phenomena due to irradiation or deformation are also welcome.

Prof. Dr. Pavel Lejček
Dr. Miroslav Černý
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. Metals 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

  • grain boundaries
  • interfacial segregation
  • experimental techniques
  • theoretical calculations
  • structure/property relationship
  • cohesion and embrittlement

Published Papers (4 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

16 pages, 6301 KiB  
Article
Modification of the Cu/W Interface Cohesion by Segregation
by Rishi Bodlos, Daniel Scheiber, Jürgen Spitaler and Lorenz Romaner
Metals 2023, 13(2), 346; https://doi.org/10.3390/met13020346 - 9 Feb 2023
Cited by 2 | Viewed by 1192
Abstract
Cu/W composites are widely used in various industrial fields as they show thermomechanical properties suitable for a wide range of applications. Additionally, in semiconductor products, WTi in contact with Cu acts as a barrier material between Cu and Si/SiO2. Therefore, the [...] Read more.
Cu/W composites are widely used in various industrial fields as they show thermomechanical properties suitable for a wide range of applications. Additionally, in semiconductor products, WTi in contact with Cu acts as a barrier material between Cu and Si/SiO2. Therefore, the bonding behavior of both Cu/W and Cu/WTi is of great economical interest, also with respect to the effects that impurities could have on the behaviour of the Cu/W(Ti) interface. The segregation behavior of relevant impurities has not been studied in detail before. In this work, we create atomistic models of the Cu/W and Cu/WTi interfaces, compare their energetics to previously known interfaces and study the effect of segregation on the interface cohesion. We find that all investigated segregants, i.e. Ti, Cl, S, Al, H, O, and vacancies weaken the cohesion of the interface. Full article
(This article belongs to the Special Issue Grain Boundary Segregation in Metallic Materials: Experiment and Modelling)
►▼ Show Figures

Figure 1

12 pages, 1957 KiB  
Article
On Agreement of Experimental Data and Calculated Results in Grain Boundary Segregation
by Miroslav Černý, Petr Šesták, Monika Všianská and Pavel Lejček
Metals 2022, 12(8), 1389; https://doi.org/10.3390/met12081389 - 21 Aug 2022
Cited by 6 | Viewed by 1554
Abstract
There are two sources of quantitative data on grain boundary segregation: careful experimental results and calculated data. These values can be compared in various ways. Here we show a comparison of average concentrations of silicon, vanadium, and tin at the grain boundaries of [...] Read more.
There are two sources of quantitative data on grain boundary segregation: careful experimental results and calculated data. These values can be compared in various ways. Here we show a comparison of average concentrations of silicon, vanadium, and tin at the grain boundaries of bcc iron determined in three ways: (i) on the basis of calculations of the segregation energy for individual sites; (ii) experimentally; and (iii) using a phenomenological prediction for selected systems characterized by satisfactory solid solubility of the segregant in bulk. We found very good agreement between the results of these approaches for all three of the segregants. The results clearly show the indispensable role of so-called ‘anti-segregation sites’ in the determination of average grain boundary concentration as well as the importance of segregation entropy and consequently, of entropy-dominated grain boundary segregation. Full article
(This article belongs to the Special Issue Grain Boundary Segregation in Metallic Materials: Experiment and Modelling)
►▼ Show Figures

Figure 1

10 pages, 1485 KiB  
Article
Molecular Dynamics Study of Phosphorus Migration in Σ3(111) and Σ5(0-13) Grain Boundaries of α-Iron
by Ken-ichi Ebihara and Tomoaki Suzudo
Metals 2022, 12(4), 662; https://doi.org/10.3390/met12040662 - 13 Apr 2022
Cited by 2 | Viewed by 1592
Abstract
Phosphorus atoms in steels accumulate at grain boundaries via thermal and irradiation effects and induce grain boundary embrittlement, which is experimentally confirmed by an increase in the ductile-brittle transition temperature. Quantitative prediction of phosphorus segregation at grain boundaries under various temperature and irradiation [...] Read more.
Phosphorus atoms in steels accumulate at grain boundaries via thermal and irradiation effects and induce grain boundary embrittlement, which is experimentally confirmed by an increase in the ductile-brittle transition temperature. Quantitative prediction of phosphorus segregation at grain boundaries under various temperature and irradiation conditions is essential for preventing embrittlement. To develop a model of grain boundary phosphorus segregation in α-iron, we studied the migration of a phosphorus atom in two types of symmetrical tilt grain boundaries (Σ3[1-10](111) and Σ5[100](0-13) grain boundaries) using molecular dynamics simulations with an embedded atom method potential. The results revealed that, in the Σ3 grain boundary, phosphorus atoms migrate three-dimensionally mainly in the form of interstitial atoms, whereas in the Σ5 grain boundary, these atoms migrate one-dimensionally mainly via vacancy-atom exchanges. Moreover, de-trapping of phosphorus atoms and vacancies was investigated. Full article
(This article belongs to the Special Issue Grain Boundary Segregation in Metallic Materials: Experiment and Modelling)
►▼ Show Figures

Graphical abstract

10 pages, 1600 KiB  
Article
Entropy-Driven Grain Boundary Segregation: Prediction of the Phenomenon
by Pavel Lejček and Siegfried Hofmann
Metals 2021, 11(8), 1331; https://doi.org/10.3390/met11081331 - 23 Aug 2021
Cited by 4 | Viewed by 2185
Abstract
The question is formulated as to whether entropy-driven grain boundary segregation can exist. Such a phenomenon would be based on the assumption that a solute can segregate at the grain boundary sites that exhibit positive segregation energy (enthalpy) if the product of segregation [...] Read more.
The question is formulated as to whether entropy-driven grain boundary segregation can exist. Such a phenomenon would be based on the assumption that a solute can segregate at the grain boundary sites that exhibit positive segregation energy (enthalpy) if the product of segregation entropy and temperature is larger than this energy (enthalpy). The possibility of entropy-driven grain boundary segregation is discussed for several model examples in iron-based systems, which can serve as indirect evidence of the phenomenon. It is shown that entropy-driven grain boundary segregation would be a further step beyond the recently proposed entropy-dominated grain boundary segregation as it represents solute segregation at “anti-segregation” sites. Full article
(This article belongs to the Special Issue Grain Boundary Segregation in Metallic Materials: Experiment and Modelling)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-4
Back to TopTop