scholarly journals Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies

Nanomaterials ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 1057 ◽  
Author(s):  
Martin Friák ◽  
David Holec ◽  
Mojmír Šob
Keyword(s):  
Intermetallic Compound ◽  
Elastic Properties ◽  
Magnetic Moments ◽  
Perfect Match ◽  
Interface Energy ◽  
Α Phase ◽  
Error Bar ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
The Impact

We applied first-principles electronic structure calculations to study structural, thermodynamic and elastic properties of nanocomposites exhibiting nearly perfect match of constituting phases. In particular, two combinations of transition-metal disilicides and one pair of magnetic phases containing the Fe and Al atoms with different atomic ordering were considered. Regarding the disilicides, nanocomposites MoSi 2 /WSi 2 with constituents crystallizing in the tetragonal C11 b structure and TaSi 2 /NbSi 2 with individual phases crystallizing in the hexagonal C40 structure were simulated. Constituents within each pair of materials exhibit very similar structural and elastic properties and for their nanocomposites we obtained ultra-low (nearly zero) interface energy (within the error bar of our calculations, i.e., about 0.005 J/m 2 ). The interface energy was found to be nearly independent on the width of individual constituents within the nanocomposites and/or crystallographic orientation of the interfaces. As far as the nanocomposites containing Fe and Al were concerned, we simulated coherent superlattices formed by an ordered Fe 3 Al intermetallic compound and a disordered Fe-Al phase with 18.75 at.% Al, the α -phase. Both phases were structurally and elastically quite similar but the disordered α -phase lacked a long-range periodicity. To determine the interface energy in these nanocomposites, we simulated seven different distributions of atoms in the α -phase interfacing the Fe 3 Al intermetallic compound. The resulting interface energies ranged from ultra low to low values, i.e., from 0.005 to 0.139 J/m 2 . The impact of atomic distribution on the elastic properties was found insignificant but local magnetic moments of the iron atoms depend sensitively on the type and distribution of surrounding atoms.

scholarly journals Impact of Antiphase Boundaries on Structural, Magnetic and Vibrational Properties of Fe3Al

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4884
Author(s):  
Martin Friák ◽  
Miroslav Černý ◽  
Monika Všianská ◽  
Mojmír Šob
Keyword(s):  
Magnetic Moments ◽  
Harmonic Approximation ◽  
Interface Energy ◽  
Vibrational Properties ◽  
Phonon Modes ◽  
Antiphase Boundaries ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Lower Entropy ◽  
Induced Changes

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.

scholarly journals A Quantum–Mechanical Study of Clean and Cr–Segregated Antiphase Boundaries in Fe3Al

Materials ◽  
2019 ◽  
Vol 12 (23) ◽  
pp. 3954 ◽  
Author(s):  
Martin Friák ◽  
Monika Všianská ◽  
Mojmír Šob
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moments ◽  
Lattice Parameter ◽  
Quantum Mechanical ◽  
Strong Impact ◽  
Antiphase Boundaries ◽  
Cubic Symmetry ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
The Impact

We present a quantum-mechanical study of thermodynamic, structural, elastic, and magnetic properties of selected antiphase boundaries (APBs) in Fe 3 Al with the D0 3 crystal structure with and without Cr atoms. The computed APBs are sharp (not thermal), and they have {001} crystallographic orientation. They are characterized by a mutual shift of grains by 1/2⟨100⟩a where a is the lattice parameter of a cube-shaped 16-atom elementary cell of Fe 3 Al, i.e., they affect the next nearest neighbors (APB-NNN type, also called APB-D0 3 ). Regarding clean APBs in Fe 3 Al, the studied ones have only a very minor impact on the structural and magnetic properties, including local magnetic moments, and the APB energy is rather low, about 80 ± 25 mJ/m 2 . Interestingly, they have a rather strong impact on the anisotropic (tensorial) elastic properties with the APB-induced change from a cubic symmetry to a tetragonal one, which is sensitively reflected by the directional dependence of linear compressibility. The Cr atoms have a strong impact on magnetic properties and a complex influence on the energetics of APBs. In particular, the Cr atoms in Fe 3 Al exhibit clustering tendencies even in the presence of APBs and cause a transition from a ferromagnetic (Cr-free Fe 3 Al) into a ferrimagnetic state. The Fe atoms with Cr atoms in their first coordination shell have their local atomic magnetic moments reduced. This reduction is synergically enhanced (to the point when Fe atoms are turned non-magnetic) when the influence of clustering of Cr atoms is combined with APBs, which offer specific atomic environments not existing in the APB-free bulk Fe 3 Al. The impact of Cr atoms on APB energies in Fe 3 Al is found to be ambiguous, including reduction, having a negligible influence or increasing APB energies depending on the local atomic configuration of Cr atoms, as well as their concentration.

scholarly journals The Impact of Vibrational Entropy on the Segregation of Cu to Antiphase Boundaries in Fe3Al

2021 ◽  
Vol 7 (8) ◽  
pp. 108
Author(s):  
Martin Friák ◽  
Miroslav Černý ◽  
Mojmír Šob
Keyword(s):  
Magnetic Moments ◽  
Energy Difference ◽  
Extended Defects ◽  
Vibrational Entropy ◽  
Phonon Modes ◽  
Antiphase Boundaries ◽  
Related Energy ◽  
Quantum Mechanical Study ◽  
Nonlinear Trends ◽  
The Impact

We performed a quantum mechanical study of segregation of Cu atoms toward antiphase boundaries (APBs) in Fe3Al. The computed concentration of Cu atoms was 3.125 at %. The APBs have been characterized by a shift of the lattice along the ⟨001⟩ crystallographic direction. The APB energy turns out to be lower for Cu atoms located directly at the APB interfaces and we found that it is equal to 84 mJ/m2. Both Cu atoms (as point defects) and APBs (as extended defects) have their specific impact on local magnetic moments of Fe atoms (mostly reduction of the magnitude). Their combined impact was found to be not just a simple sum of the effects of each of the defect types. The Cu atoms are predicted to segregate toward the studied APBs, but the related energy gain is very small and amounts to only 4 meV per Cu atom. We have also performed phonon calculations and found all studied states with different atomic configurations mechanically stable without any soft phonon modes. The band gap in phonon frequencies of Fe3Al is barely affected by Cu substituents but reduced by APBs. The phonon contributions to segregation-related energy changes are significant, ranging from a decrease by 16% at T = 0 K to an increase by 17% at T = 400 K (changes with respect to the segregation-related energy difference between static lattices). Importantly, we have also examined the differences in the phonon entropy and phonon energy induced by the Cu segregation and showed their strongly nonlinear trends.

scholarly journals First-Principles Study of the Impact of Grain Boundary Formation in the Cathode Material LiFePO4

2019 ◽  
Vol 4 (3) ◽  
pp. 80 ◽  
Author(s):  
Jan Kuriplach ◽  
Aki Pulkkinen ◽  
Bernardo Barbiellini
Keyword(s):  
Grain Boundary ◽  
Cathode Material ◽  
First Principles ◽  
Magnetic Moments ◽  
Lithium Ion ◽  
Coincident Site Lattice ◽  
Interface Energy ◽  
First Principles Study ◽  
Lifepo4 Cathode ◽  
The Impact

Motivated by the need to understand the role of internal interfaces in Li migration occurring in lithium-ion batteries, a first-principles study of a coincident site lattice grain boundary in LiFePO4 cathode material and in its delithiated counterpart FPO4 is performed. The structure of the investigated grain boundary is obtained, and the corresponding interface energy is calculated. Other properties, such as ionic charges, magnetic moments, excess free volume, and the lifetime of positrons trapped at the interfaces are determined and discussed. The results show that while the grain boundary in LiFePO4 has desired structural and bonding characteristics, the analogous boundary in FePO4 needs to be yet optimized to allow for an efficient Li diffusion study.

scholarly journals Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study

Nanomaterials ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 1059 ◽  
Author(s):  
Ivana Miháliková ◽  
Martin Friák ◽  
Yvonna Jirásková ◽  
David Holec ◽  
Nikola Koutná ◽  
...  
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Nearest Neighbor ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Α Phase ◽  
Ordered Intermetallic ◽  
Random Structures ◽  
The Impact

Quantum-mechanical calculations are applied to examine magnetic and electronic properties of phases appearing in binary Fe-Al-based nanocomposites. The calculations are carried out using the Vienna Ab-initio Simulation Package which implements density functional theory and generalized gradient approximation. The focus is on a disordered solid solution with 18.75 at. % Al in body-centered-cubic ferromagnetic iron, so-called α -phase, and an ordered intermetallic compound Fe 3 Al with the D0 3 structure. In order to reveal the impact of the actual atomic distribution in the disordered Fe-Al α -phase three different special quasi-random structures with or without the 1st and/or 2nd nearest-neighbor Al-Al pairs are used. According to our calculations, energy decreases when eliminating the 1st and 2nd nearest neighbor Al-Al pairs. On the other hand, the local magnetic moments of the Fe atoms decrease with Al concentration in the 1st coordination sphere and increase if the concentration of Al atoms increases in the 2nd one. Furthermore, when simulating Fe-Al/Fe 3 Al nanocomposites (superlattices), changes of local magnetic moments of the Fe atoms up to 0.5 μ B are predicted. These changes very sensitively depend on both the distribution of atoms and the crystallographic orientation of the interfaces.

Quantum-Mechanical Study of Single-Crystalline and Polycrystalline Elastic Properties of Mg-Substituted Calcite Crystals

2013 ◽  
Vol 592-593 ◽  
pp. 335-341 ◽  
Author(s):  
Martin Friák ◽  
Li Fang Zhu ◽  
Liverios Lymperakis ◽  
Hajjir Titrian ◽  
Ugur Aydin ◽  
...  
Keyword(s):  
Elastic Properties ◽  
Mean Field ◽  
Homogenization Method ◽  
Quantum Mechanical ◽  
Two Phase ◽  
Single Crystalline ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Mg Content ◽  
Stiffening Effect

We use quantum-mechanical calculations to study single-crystalline elastic properties of (Ca,Mg)CO3crystals with concentrations ranging from calcite CaCO3to magnesite MgCO3. By analyzing results for a dense set of distributions of Ca and Mg atoms within 30-atom supercells, our theoretical study shows that those atomic configurations, that minimize the total energy for a given concentration, are characterized by elastic constants that either increase with the Mg content or remain nearly constants. Employing theseab initiocalculated single-crystalline elastic parameters, the polycrystalline elastic properties of (Ca,Mg)CO3aggregates are determined using a mean-field self-consistent homogenization method. The computed integral elastic moduli (bulk and shear) show a significant stiffening impact of Mg atoms on calcite crystals. Our analysis also demonstrates that it is not advantageous to use a granular two-phase composite of stoichiometric calcite and magnesite instead of substituting individual Ca and Mg atoms. Such two-phase aggregates are not significantly thermodynamically favorable and do not offer any strong additional stiffening effect.

scholarly journals A Quantum-Mechanical Study of Antiphase Boundaries in Ferromagnetic B2-Phase Fe2CoAl Alloy

2021 ◽  
Vol 7 (10) ◽  
pp. 137 ◽  
Author(s):  
Martin Friák ◽  
Josef Gracias ◽  
Jana Pavlů ◽  
Mojmír Šob
Keyword(s):  
Computational Models ◽  
Poisson Ratio ◽  
Magnetic Moments ◽  
Quantum Mechanical ◽  
Random Structure ◽  
Antiphase Boundaries ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Similar Formation ◽  
Type Lattice

In this study, we performed a quantum mechanical examination of thermodynamic, structural, elastic, and magnetic properties of single-phase ferromagnetic Fe2CoAl with a chemically disordered B2-type lattice with and without antiphase boundaries (APBs) with (001) crystallographic orientation. Fe2CoAl was modeled using two different 54-atom supercells with atoms on the two B2 sublattices distributed according to the special quasi-random structure (SQS) concept. Both computational models exhibited very similar formation energies (−0.243 and −0.244 eV/atom), B2 structure lattice parameters (2.849 and 2.850 Å), magnetic moments (1.266 and 1.274 μB/atom), practically identical single-crystal elastic constants (C11 = 245 GPa, C12 = 141 GPa, and similar C44 = 132 GPa) and auxetic properties (the lowest Poisson ratio close to −0.1). The averaged APB interface energies were observed to be 199 and 310 mJ/m2 for the two models. The studied APBs increased the total magnetic moment by 6 and 8% due to a volumetric increase as well as local changes in the coordination of Fe atoms (their magnetic moments are reduced for increasing number of Al neighbors but increased by the presence of Co). The APBs also enhanced the auxetic properties.

scholarly journals An Ab Initio Study of Pressure-Induced Changes of Magnetism in Austenitic Stoichiometric Ni2MnSn

Materials ◽  
2021 ◽  
Vol 14 (3) ◽  
pp. 523
Author(s):  
Martin Friák ◽  
Martina Mazalová ◽  
Ilja Turek ◽  
Adéla Zemanová ◽  
Jiří Kaštil ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic State ◽  
Magnetic Moments ◽  
Qualitative And Quantitative ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Similar Formation ◽  
Induced Changes ◽  
Formation Energies

We have performed a quantum-mechanical study of a series of stoichiometric Ni2MnSn structures focusing on pressure-induced changes in their magnetic properties. Motivated by the facts that (i) our calculations give the total magnetic moment of the defect-free stoichiometric Ni2MnSn higher than our experimental value by 12.8% and (ii) the magnetic state is predicted to be more sensitive to hydrostatic pressures than seen in our measurements, our study focused on the role of point defects, in particular Mn-Ni, Mn-Sn and Ni-Sn swaps in the stoichiometric Ni2MnSn. For most defect types we also compared states with both ferromagnetic (FM) and anti-ferromagnetic (AFM) coupling between (i) the swapped Mn atoms and (ii) those on the Mn sublattice. Our calculations show that the swapped Mn atoms can lead to magnetic moments nearly twice smaller than those in the defect-free Ni2MnSn. Further, the defect-containing states exhibit pressure-induced changes up to three times larger but also smaller than those in the defect-free Ni2MnSn. Importantly, we find both qualitative and quantitative differences in the pressure-induced changes of magnetic moments of individual atoms even for the same global magnetic state. Lastly, despite of the fact that the FM-coupled and AFM-coupled states have often very similar formation energies (the differences only amount to a few meV per atom), their structural and magnetic properties can be very different.

Direct imaging of order-disorder and antiphase domain structures in Ti3Al intermetallic compound

1990 ◽  
Vol 48 (4) ◽  
pp. 480-481
Author(s):  
H. Q. Ye ◽  
T.S. Xie ◽  
D. Li
Keyword(s):  
Intermetallic Compound ◽  
Volume Fraction ◽  
Fundamental Problem ◽  
Antiphase Domain ◽  
Atomic Scale ◽  
Orientation Relationships ◽  
Domain Structures ◽  
Α Phase ◽  
Diffraction Patterns ◽  
Two Phases

The Ti3Al intermetallic compound has long been recognized as potentially useful structural materials. It offers attractive strength to weight and elastic modulus to weight ratios. Recent work has established that the addition of Nb to Ti3Al ductilized this compound. In this work the fundamental problem of this alloy, i.e. order-disorder and antiphase domain structures was investigated at the atomic scale.The Ti3Al+10at%Nb alloys used in this study were treated at 1060°C and then aged at 700°C for 2 hours. The specimens suitable for TEM were prepared by standard jet electrolytic-polishing technique. A JEM-200CX electron microscope with an interpretable resolution of about 0.25 nm was used for HREM.The [100] and [001] projections of the α2 phase were shown in Fig.l.The alloy obtained consist of at least two phases-α2(Ti3Al) and β0 structures. Moreover, a disorder α phase with small volume fraction was also observed. Fig.2 gives [100] and [001] diffraction patterns of the α2 phase. Since lattice parameters of the ordered α2 (a=0.579, c=0.466 nm) and disorder α phase (a0=0.294≈a/2, c0=0.468 nm) are almost the same, their diffraction patterns are difficult to be distinguished when they are overlapped with epitaxial orientation relationships.

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