Submit to Materials Review for Materials Propose a Special Issue

Journal Menu

Journal Browser

Ab Initio Study of Metallic Materials

Print Special Issue Flyer
Special Issue Editors
Special Issue Information
Keywords
Benefits of Publishing in a Special Issue
Published Papers

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

Deadline for manuscript submissions: closed (30 June 2021) | Viewed by 18577

Share This Special Issue

Special Issue Editor

Dr. Martin Friák

E-Mail Website
Guest Editor

Institute of Physics of Materials of the Czech Academy of Sciences, Brno, Czech Republic
Interests: computational materials science; multi-scale modelling; solid-state physics and chemistry; magnetism; phase stability and transformations; nanosystems; quantum technologies; quantum computers
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleague,

Quantum-mechanical (also called ab initio or first-principles) calculations have recently become a well-established tool for all materials scientists who are interested in phenomena occurring at the nanometer and sub-nanometer scale. Being firmly based on fundamental quantum-mechanics, ab initio calculations have reached an unprecedented level of versatility, accuracy and reliability in predicting the properties of a broad variety of materials. They provide a unique insight into the fundamental properties related to electronic structure, such as magnetic phenomena, thermodynamic stability, mechanical characteristics, as well as numerous others. Quantum-mechanical approaches have become the method of choice not only for studying existing materials but also for designing new ones. Importantly, whenever experimental data are missing or impossible to obtain, first-principles calculations represent the only source of information.

This Special Issue covers all applications of ab initio methods to problems related to metallic materials, including their electronic, magnetic, elastic as well as other properties, thermodynamic and mechanical stability, kinetics, strength, plasticity mechanisms, point-/extended defects (vacancies, dislocations, grain boundaries, etc.), transitions, as well as phenomena occurring in their lower-dimensional states or multi-phase composites (interfaces).

Dr. Friák Martin
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

quantum-mechanical
metals
properties
thermodynamic stability
elasticity
magnetism
materials design

Benefits of Publishing in a Special Issue

Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
e-Book format: Special Issues with more than 10 articles can be published as dedicated e-books, ensuring wide and rapid dissemination.

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

Published Papers (7 papers)

Download All Papers

Order results

Result details

Show export options Show export options

Select all

Export citation of selected articles as:

Research

14 pages, 13929 KiB

Open AccessArticle

The Effect of Hydrogen on the Stress-Strain Response in Fe₃Al: An ab initio Molecular-Dynamics Study

by Petr Šesták, Martin Friák and Mojmír Šob

Materials 2021, 14(15), 4155; https://doi.org/10.3390/ma14154155 - 26 Jul 2021

Cited by 3 | Viewed by 2167

Abstract

We performed a quantum-mechanical molecular-dynamics (MD) study of Fe

_{3}

We performed a quantum-mechanical molecular-dynamics (MD) study of Fe

_{3}

Al with and without hydrogen atoms under conditions of uniaxial deformation up to the point of fracture. Addressing a long-lasting problem of hydrogen-induced brittleness of iron-aluminides under ambient conditions, we performed our density-functional-theory (DFT) MD simulations for T = 300 K (room temperature). Our MD calculations include a series of H concentrations ranging from 0.23 to 4 at.% of H and show a clear preference of H atoms for tetrahedral-like interstitial positions within the D0

_{3}

lattice of Fe

_{3}

Al. In order to shed more light on these findings, we performed a series of static lattice-simulations with the H atoms located in different interstitial sites. The H atoms in two different types of octahedral sites (coordinated by either one Al and five Fe atoms or two Al and four Fe atoms) represent energy maxima. Our structural relaxation of the H atoms in the octahedral sites lead to minimization of the energy when the H atom moved away from this interstitial site into a tetrahedral-like position with four nearest neighbors representing an energy minimum. Our ab initio MD simulations of uniaxial deformation along the ⟨001⟩ crystallographic direction up to the point of fracture reveal that the hydrogen atoms are located at the newly-formed surfaces of fracture planes even for the lowest computed H concentrations. The maximum strain associated with the fracture is then lower than that of H-free Fe

_{3}

Al. We thus show that the hydrogen-related fracture initiation in Fe

_{3}

Al in the case of an elastic type of deformation as an intrinsic property which is active even if all other plasticity mechanism are absent. The newly created fracture surfaces are partly non-planar (not atomically flat) due to thermal motion and, in particular, the H atoms creating locally different environments. Full article

(This article belongs to the Special Issue Ab Initio Study of Metallic Materials)

► Show Figures

Graphical abstract

16 pages, 3129 KiB

Open AccessArticle

Hydrogen Embrittlement at Cleavage Planes and Grain Boundaries in Bcc Iron—Revisiting the First-Principles Cohesive Zone Model

by Abril Azócar Guzmán, Jeongwook Jeon, Alexander Hartmaier and Rebecca Janisch

Materials 2020, 13(24), 5785; https://doi.org/10.3390/ma13245785 - 18 Dec 2020

Cited by 16 | Viewed by 2676

Abstract

Hydrogen embrittlement, which severely affects structural materials such as steel, comprises several mechanisms at the atomic level. One of them is hydrogen enhanced decohesion (HEDE), the phenomenon of H accumulation between cleavage planes, where it reduces the interplanar cohesion. Grain boundaries are expected to play a significant role for HEDE, since they act as trapping sites for hydrogen. To elucidate this mechanism, we present the results of first-principles studies of the H effect on the cohesive strength of α-Fe single crystal (001) and (111) cleavage planes, as well as on the Σ5(310)[001] and Σ3(112)[1

\bar{1}

0] symmetrical tilt grain boundaries. The calculated results show that, within the studied range of concentrations, the single crystal cleavage planes are much more sensitive to a change in H concentration than the grain boundaries. Since there are two main types of procedures to perform ab initio tensile tests, different in whether or not to allow the relaxation of atomic positions, which can affect the quantitative and qualitative results, these methods are revisited to determine their effect on the predicted cohesive strength of segregated interfaces. Full article

(This article belongs to the Special Issue Ab Initio Study of Metallic Materials)

► Show Figures

Graphical abstract

9 pages, 10486 KiB

Open AccessArticle

Insight into the Topological Nodal Line Metal YB₂ with Large Linear Energy Range: A First-Principles Study

by Yang Li, Jihong Xia, Rabah Khenata and Minquan Kuang

Materials 2020, 13(17), 3841; https://doi.org/10.3390/ma13173841 - 31 Aug 2020

Cited by 3 | Viewed by 2511

Abstract

The presence of one-dimensional (1D) nodal lines, which are formed by band crossing points along a line in the momentum space of materials, is accompanied by several interesting features. However, in order to facilitate experimental detection of the band crossing point signatures, the materials must possess a large linear energy range around the band crossing points. In this work, we focused on a topological metal, YB₂, with phase stability and a P6/mmm space group, and studied the phonon dispersion, electronic structure, and topological nodal line signatures via first principles. The computed results show that YB₂ is a metallic material with one pair of closed nodal lines in the k_z = 0 plane. Importantly, around the band crossing points, a large linear energy range in excess of 2 eV was observed, which was rarely reported in previous reports that focus on linear-crossing materials. Furthermore, YB₂ has the following advantages: (1) An absence of a virtual frequency for phonon dispersion, (2) an obvious nontrivial surface state around the band crossing point, and (3) small spin–orbit coupling-induced gaps for the band crossing points. Full article

(This article belongs to the Special Issue Ab Initio Study of Metallic Materials)

► Show Figures

Figure 1

17 pages, 3075 KiB

Open AccessArticle

Strain Dependence of Energetics and Kinetics of Vacancy in Tungsten

by Zhong-Zhu Li, Yu-Hao Li, Qing-Yuan Ren, Fang-Fei Ma, Fang-Ya Yue, Hong-Bo Zhou and Guang-Hong Lu

Materials 2020, 13(15), 3375; https://doi.org/10.3390/ma13153375 - 30 Jul 2020

Cited by 14 | Viewed by 2781

Abstract

We investigate the influence of hydrostatic/biaxial strain on the formation, migration, and clustering of vacancy in tungsten (W) using a first-principles method, and show that the vacancy behaviors are strongly dependent on the strain. Both a monovacancy formation energy and a divacancy binding energy decrease with the increasing of compressive hydrostatic/biaxial strain, but increase with the increasing of tensile strain. Specifically, the binding energy of divacancy changes from negative to positive when the hydrostatic (biaxial) tensile strain is larger than 1.5% (2%). These results indicate that the compressive strain will facilitate the formation of monovacancy in W, while the tensile strain will enhance the attraction between vacancies. This can be attributed to the redistribution of electronic states of W atoms surrounding vacancy. Furthermore, although the migration energy of the monovacancy also exhibits a monotonic linear dependence on the hydrostatic strain, it shows a parabola with an opening down under the biaxial strain. Namely, the vacancy mobility will always be promoted by biaxial strain in W, almost independent of the sign of strain. Such unexpected anisotropic strain-enhanced vacancy mobility originates from the Poisson effect. On the basis of the first-principles results, the nucleation of vacancy clusters in strained W is further determined with the object kinetic Monte Carlo simulations. It is found that the formation time of tri-vacancy decrease significantly with the increasing of tensile strain, while the vacancy clusters are not observed in compressively strained W, indicating that the tensile strain can enhance the formation of voids. Our results provide a good reference for understanding the vacancy behaviors in W. Full article

(This article belongs to the Special Issue Ab Initio Study of Metallic Materials)

► Show Figures

Figure 1

13 pages, 8747 KiB

Open AccessArticle

Influences of Multicenter Bonding and Interstitial Elements on Twinned γ-TiAl Crystal

by Zehang Fu, Jinkai Wang, Hao Wang, Xiaogang Lu, Yanlin He and Ying Chen

Materials 2020, 13(9), 2016; https://doi.org/10.3390/ma13092016 - 25 Apr 2020

Cited by 4 | Viewed by 2393

Abstract

The bonding properties of the twin boundary in polysynthetic twinned γ-TiAl crystal and the effect of interstitial alloy elements on it are investigated by first principles. Among the three different kinds of interface relationships in the γ/γ interface, the proportion of true twin boundaries is the highest because it has the lowest interfacial energy, the reason for which is discussed by local energy and three-center bond. The presence of the interstitial atoms C, N, H, and O induces the competition for domination between their affinity to host atoms and three-center bonds, which eventually influences the values of unstable stacking fault energy (USFE) and intrinsic stacking fault energy (ISFE). The relative importance of different bonding with different alloy elements is clarified based on the analysis of local energy combined with Electron Localization Function (ELF) and Quantum Theory of Atoms in Molecules (QTAIM) schemes. Full article

(This article belongs to the Special Issue Ab Initio Study of Metallic Materials)

► Show Figures

Figure 1

11 pages, 4607 KiB

Open AccessArticle

Electronic Origin of α″ to β Phase Transformation in Ti-Nb-Based Thin Films upon Hf Microalloying

by José Julio Gutiérrez Moreno, Nikolaos T. Panagiotopoulos, Georgios A. Evangelakis and Christina E. Lekka

Materials 2020, 13(6), 1288; https://doi.org/10.3390/ma13061288 - 12 Mar 2020

Cited by 2 | Viewed by 2420

Abstract

We present results on thin Ti-Nb-based films containing Hf at various concentrations grown by magnetron sputtering. The films exhibit α” patterns at Hf concentrations up to 11 at.%, while at 16 at.% Hf, the β-phase emerges as a stable structure. These findings were consolidated by ab initio calculations, according to which the α”–β transformation is manifested in the calculation of the electronic band energies for Hf contents between 11 and 18 at.%. It turns out that the β-phase transition originates from the Hf 5d contributions at the Fermi level and the Hf 6s hybridizations at low energies in the electronic density of states. Bonding–anti-bonding first neighbor features existing in the shifted plane destabilize the α″-phase, especially at high Hf concentrations, while the covalent-like features in the first neighborhood stabilize the corresponding plane of the β-phase. Thin films measurements and bulk total energy calculations agree that the lattice constants of both α″ and β phases increase upon Hf substitution. These results are important for the understanding of β-Ti-based alloys formation mechanisms and can be used for the design of suitable biocompatible materials. Full article

(This article belongs to the Special Issue Ab Initio Study of Metallic Materials)

► Show Figures

Graphical abstract

7 pages, 1994 KiB

Open AccessArticle

First-Principles Calculations of Oxygen-Dislocation Interaction in Magnesium

by Chao Fang, Jing Zhang, Ying Huang and Jianhao Chen

Materials 2020, 13(1), 116; https://doi.org/10.3390/ma13010116 - 26 Dec 2019

Cited by 1 | Viewed by 2709

Abstract

The interaction between interstitial oxygen atoms and <a>-type screw dislocations was investigated via first-principles calculations to elucidate the effect of oxygen solutes on the deformation behaviors of Mg. The results show that repulsive interactions exist between basal screw dislocation cores and oxygen atoms, which would enable the full basal dislocation to bypass the oxygen atoms in the dislocation glide plane through the cross-slip process. This repulsion also increases the resistance to the motion of dissociated basal dislocations. Moreover, the energy of prismatic <a>-type screw dislocation cores is reduced by the presence of oxygen, which would stabilize the screw dislocation core on the prismatic plane, accordingly facilitating the prismatic slip. This information can complement the fundamental knowledge of alloying Mg using interstitial solutes. Full article

(This article belongs to the Special Issue Ab Initio Study of Metallic Materials)

► Show Figures

Journal Menu

Journal Browser

Ab Initio Study of Metallic Materials

Share This Special Issue

Special Issue Editor

Special Issue Information

Keywords

Benefits of Publishing in a Special Issue

Published Papers (7 papers)

Research

Further Information

Guidelines

MDPI Initiatives

Follow MDPI