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Interface Dominated Phenomena: Segregation, Nucleation and Phase Transformations
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Interface Dominated Phenomena: Segregation, Nucleation and Phase Transformations

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

Deadline for manuscript submissions: closed (30 June 2021) | Viewed by 13929

Special Issue Editors

Dr. Rebecca Janisch

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Guest Editor
ICAMS, Ruhr-Universitat Bochum, 44801 Bochum, Germany
Interests: interface-dominated phenomena; mechanical properties; atomistic modeling
Special Issues, Collections and Topics in MDPI journals
Dr. Sergiy V. Divinskiy

E-Mail
Guest Editor
Institute of Materials Physics, University of Münster, Münster, Germany
Interests: diffusion in pure metals and alloys; grain boundary diffusion and segregation; phase transitions, especially at interfaces; impact of external action on interfaces

Special Issue Information

Dear Colleagues,

The overall properties of modern structural metals and alloys are determined by the details of their microstructure and composition, as well as of the mechanical and kinetic behavior of the interfaces in their microstructure. The importance of the interfaces, as well as their evolution and contaminant response on various mechanothermal loading conditions, is dramatically increased with downscaling of the grain size. Therefore, the precise characterization and understanding of these features is key to effective alloy development. In this Special Issue, we will review the state of the art in theoretical and experimental analysis, as well as the modeling of interface structure and evolution as a response with regard to annealing, segregation, irradiation, and deformation, as well as coupling between these processes. In particular, we welcome contributions on atomic, micro- and multiscale simulations of interface-dominated microstructures, on the experimental characterization and mechanical testing of such structures, as well as on the development of thermodynamic and micromechanical models of interfacial effects. Formulations on the challenges, unresolved problems, and hot topics are highly acknowledged.

Dr. Rebecca Janisch
Dr. Sergiy V. Divinskiy
Guest Editors

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Keywords

  • segregation engineering
  • interface diffusion
  • phase nucleation
  • complexions
  • grain boundary
  • corrosion
  • thermodynamics of interfaces
  • grain boundary–defect interactions
  • fracture
  • grain boundary migration

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Published Papers (4 papers)

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Research

20 pages, 19863 KiB  
Article
Size-Dependent Solute Segregation at Symmetric Tilt Grain Boundaries in α-Fe: A Quasiparticle Approach Study
by Helena Zapolsky, Antoine Vaugeois, Renaud Patte and Gilles Demange
Materials 2021, 14(15), 4197; https://doi.org/10.3390/ma14154197 - 27 Jul 2021
Cited by 2 | Viewed by 2104
Abstract
In the present work, atomistic modeling based on the quasiparticle approach (QA) was performed to establish general trends in the segregation of solutes with different atomic size at symmetric ⟨100⟩ tilt grain boundaries (GBs) in α-Fe. Three types of solute atoms X [...] Read more.
In the present work, atomistic modeling based on the quasiparticle approach (QA) was performed to establish general trends in the segregation of solutes with different atomic size at symmetric ⟨100⟩ tilt grain boundaries (GBs) in α-Fe. Three types of solute atoms X1, X2 and X3 were considered, with atomic radii smaller (X1), similar (X2) and larger (X3) than iron atoms, respectively, corresponding to phosphorus (P), antimony (Sb) and tin (Sn). With this, we were able to evidence that segregation is dominated by atomic size and local hydrostatic stress. For low angle GBs, where the elastic field is produced by dislocation walls, X1 atoms segregate preferentially at the limit between compressed and dilated areas. Contrariwise, the positions of X2 atoms at GBs reflect the presence of tensile and compressive areal regions, corresponding to extremum values of the σXX and σYY components of the strain tensor. Regarding high angle GBs Σ5 (310) (θ = 36.95°) and Σ29 (730), it was found that all three types of solute atoms form Fe9X clusters within B structural units (SUs), albeit being deformed in the case of larger atoms (X2 and X3). In the specific case of Σ29 (730) where the GB structure can be described by a sequence of |BC.BC| SUs, it was also envisioned that the C SU can absorb up to four X1 atoms vs. one X2 or X3 atom only. Moreover, a depleted zone was observed in the vicinity of high angle GBs for X2 or X3 atoms. The significance of this research is the development of a QA methodology capable of ascertaining the atomic position of solute atoms for a wide range of GBs, as a mean to highlight the impact of the solute atoms’ size on their locations at and near GBs. Full article
(This article belongs to the Special Issue Interface Dominated Phenomena: Segregation, Nucleation and Phase Transformations)
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14 pages, 5294 KiB  
Article
Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al
by Martin Friák, Miroslav Černý, Monika Všianská and Mojmír Šob
Materials 2020, 13(21), 4884; https://doi.org/10.3390/ma13214884 - 30 Oct 2020
Cited by 6 | Viewed by 2149
Abstract
We performed a quantum-mechanical study of the effect of antiphase boundaries (APBs) on structural, magnetic and vibrational properties of Fe3Al compound. The studied APBs have the {001} crystallographic orientation of their sharp interfaces and they are characterized by a 1/2⟨111⟩ shift [...] Read more.
We performed a quantum-mechanical study of the effect of antiphase boundaries (APBs) on structural, magnetic and vibrational properties of Fe3Al compound. The studied APBs have the {001} crystallographic orientation of their sharp interfaces and they are characterized by a 1/2⟨111⟩ shift of atomic planes. There are two types of APB interfaces formed by either two adjacent planes of Fe atoms or by two adjacent planes containing both Fe and Al atoms. The averaged APB interface energy is found to be 80 mJ/m2 and we estimate the APB interface energy of each of the two types of interfaces to be within the range of 40–120 mJ/m2. The studied APBs affect local magnetic moments of Fe atoms near the defects, increasing magnetic moments of FeII atoms by as much as 11.8% and reducing those of FeI atoms by up to 4%. When comparing phonons in the Fe3Al with and without APBs within the harmonic approximation, we find a very strong influence of APBs. In particular, we have found a significant reduction of gap in frequencies that separates phonon modes below 7.9 THz and above 9.2 THz in the defect-free Fe3Al. All the APBs-induced changes result in a higher free energy, lower entropy and partly also a lower harmonic phonon energy in Fe3Al with APBs when compared with those in the defect-free bulk Fe3Al. Full article
(This article belongs to the Special Issue Interface Dominated Phenomena: Segregation, Nucleation and Phase Transformations)
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23 pages, 3279 KiB  
Article
Hydrogen Trapping in bcc Iron
by Anastasiia S. Kholtobina, Reinhard Pippan, Lorenz Romaner, Daniel Scheiber, Werner Ecker and Vsevolod I. Razumovskiy
Materials 2020, 13(10), 2288; https://doi.org/10.3390/ma13102288 - 15 May 2020
Cited by 52 | Viewed by 4427
Abstract
Fundamental understanding of H localization in steel is an important step towards theoretical descriptions of hydrogen embrittlement mechanisms at the atomic level. In this paper, we investigate the interaction between atomic H and defects in ferromagnetic body-centered cubic (bcc) iron using density functional [...] Read more.
Fundamental understanding of H localization in steel is an important step towards theoretical descriptions of hydrogen embrittlement mechanisms at the atomic level. In this paper, we investigate the interaction between atomic H and defects in ferromagnetic body-centered cubic (bcc) iron using density functional theory (DFT) calculations. Hydrogen trapping profiles in the bulk lattice, at vacancies, dislocations and grain boundaries (GBs) are calculated and used to evaluate the concentrations of H at these defects as a function of temperature. The results on H-trapping at GBs enable further investigating H-enhanced decohesion at GBs in Fe. A hierarchy map of trapping energies associated with the most common crystal lattice defects is presented and the most attractive H-trapping sites are identified. Full article
(This article belongs to the Special Issue Interface Dominated Phenomena: Segregation, Nucleation and Phase Transformations)
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20 pages, 11751 KiB  
Article
Phase Field Modelling of Abnormal Grain Growth
by Ying Liu, Matthias Militzer and Michel Perez
Materials 2019, 12(24), 4048; https://doi.org/10.3390/ma12244048 - 5 Dec 2019
Cited by 24 | Viewed by 4553
Abstract
Heterogeneous grain structures may develop due to abnormal grain growth during processing of polycrystalline materials ranging from metals and alloys to ceramics. The phenomenon must be controlled in practical applications where typically homogeneous grain structures are desired. Recent advances in experimental and computational [...] Read more.
Heterogeneous grain structures may develop due to abnormal grain growth during processing of polycrystalline materials ranging from metals and alloys to ceramics. The phenomenon must be controlled in practical applications where typically homogeneous grain structures are desired. Recent advances in experimental and computational techniques have, thus, stimulated the need to revisit the underlying growth mechanisms. Here, phase field modelling is used to systematically evaluate conditions for initiation of abnormal grain growth. Grain boundaries are classified into two classes, i.e., high- and low-mobility boundaries. Three different approaches are considered for having high- and low-mobility boundaries: (i) critical threshold angle of grain boundary disorientation above which boundaries are highly mobile, (ii) two grain types A and B with the A–B boundaries being highly mobile, and (iii) three grain types, A, B and C with the A–B boundaries being fast. For these different scenarios, 2D simulations have been performed to quantify the effect of variations in the mobility ratio, threshold angle and fractions of grain types, respectively, on the potential onset of abnormal grain growth and the degree of heterogeneity in the resulting grain structures. The required mobility ratios to observe abnormal grain growth are quantified as a function of the fraction of high-mobility boundaries. The scenario with three grain types (A, B, C) has been identified as one that promotes strongly irregular abnormal grains including island grains, as observed experimentally. Full article
(This article belongs to the Special Issue Interface Dominated Phenomena: Segregation, Nucleation and Phase Transformations)
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