# V. D. BuchelnikovChelyabinsk State University · Condensed Matter Physics Department

V. D. Buchelnikov

Professor Doctor of Science (Phys&Math)

## About

341

Publications

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4,128

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Citations since 2016

Introduction

Magnetic materials, phase transitions, first principles methods, magnetocaloric materials, Monte Carlo method, magnetocoustic, metamaterials, microwave heating of metal powders, powders metallurgy.
Chelyabinsk State University, Russia

## Publications

Publications (341)

The effect of a high magnetic field (HMF) on phase transition and microstructure formation in Fe-Ga alloys with a Ga concentration of about 25 at.% has been investigated using experimental research and ab initio modeling. We found that the HMF of 25 T significantly accelerates the D03 to L12 transformation in the hyperstoichiometric Fe-27%Ga alloy...

The structural and magnetic properties of Fe100−xAlx (5≤x≤25 at.%) alloys with different structural order are investigated within the framework of density functional theory. Using the Korringa-Kohn-Rostoker Green’s function method with a coherent potential approximation, the equilibrium lattice parameters, ground state energy and shear moduli for D...

Metallic Fe3Ga4 displays a complex magnetic phase diagram that supports an intermediate antiferromagnetic (AFM) helical spin structure (HSS) state at room temperature which lies between two ferromagnetic (FM) phases. Magnetic measurements along the three crystallographic axes were performed in order to develop a model for the temperature and field...

High-performance high-temperature shape memory alloys (HTSMAs) are greatly needed for applications as intelligent components in aerospace, automotive, manufacturing and energy exploration industries. Here we developed a high-performance Ni-Fe-Mn-Sn HTSMA microwire, which exhibits giant high-temperature superelasticity with a maximum recoverable str...

In this work, the phase stability and properties of FeRh1-xPtx alloys (x = 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, 1) are studied within the framework of the density functional theory implemented in the VASP software package. It is found that the antiferromagnetic spin configurations AFM-II and AFM-III are energetically favorable for FeRh1-xPt...

On the basis of density functional calculations, we report on a comprehensive study of the influences of atomic arrangement and Ni substitution for Al on the ground-state structural and magnetic properties for Fe2Ni1+xAl1−x Heusler alloys. We discuss systematically the competition between five Heusler-type structures formed by shuffles of Fe and Ni...

In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's function method with a coherent potential approximation, the equilibrium lattice parameters, ground-state energ...

The work is devoted to the study of the phenomenon of irreversibility of the magnetocaloric effect (MCE) in the vicinity of the magnetostructural phase transition (PT) in Ni-Mn-Ga Heusler alloys. For this purpose, the MCE was studied by the direct method in stationary (up to 14 T) and pulsed magnetic fields (up to 50 T), and a magnetic p hase diagr...

We provide a comparative first-principles investigation of the structural, electronic, vibrational, and thermodynamic properties of the full Heusler compounds, cubic Fe
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NiAl, and tetragonally distorted Co
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Using ab initio calculations, the phase stability of modulated and tetragonal martensitic structures in Ni 43.75 Co 6.25 Mn 43.75 (In, Sn) 6.25 Heusler alloys with different magnetic order is investigated. The stability against the segregation is considered by a method for generating all possible decay reactions assuming the calculated ground state...

Using ab initio calculations, the stability issues of a series of Heusler alloys Ni 2 Mn 1+x Sb 1-x (x=0, 0.25, 0.5, 0.75, 1) with staggered and layer-by-layer ordering of Mn atoms are investigated. It is shown that compositions with an excess of Mn are stable with respect to decomposition into constituent elements and unstable with respect to deco...

This work is devoted to the Monte Carlo simulation of the kinetics of phase transitions of the order-disorder type in the Fe 80.5 Ga 19.5 alloy using the Blume--Emery--Griffiths Hamiltonian. The study of phase transformations was carried out in two stages: (1) different cooling rates (different number of Monte Carlo steps at a constant value of the...

The properties of Heusler alloys of the Mn 2 ScZ family (Z=Al, Si, P, Ga, Ge, As, In, Sn, Sb) are investigated within the framework of the density functional theory. The PBE GGA and meta-GGA SCAN functionals were used for approximation of the exchange-correlation interactions. Calculations show that PBE does not predict ideal half-metallic behavior...

The structural and magnetic properties of Co 2 Ni 1+x Sn 1-x (x=0, 0.25, 0.5, 0.75, 1) Heusler alloys were studied using ab initio approach. The dependences of the total energy of the crystal structure on the degree of tetragonal distortions are obtained, and the most favorable crystal ordering is revealed. The energy of magnetocrystalline anisotro...

This work presents an ab initio study of the effect of a small addition of the third element of III and IV groups on the elastic and magnetoelastic properties of Fe 75 Ga 25 alloy. The dependencies of the tetragonal elastic modulus C', magnetoelastic constant -b 1 , and the tetragonal magnetostrictive constant λ 001 on the concentration of the Z-el...

In this paper, we simulated and investigated microwave heating of biochar containing electric arc furnace dust spherical pellet. The influence of the distribution of components within pellet on the effectiveness of microwave heating was investigated as well as the influence of biochar conductivity. We considered the interaction of pellet with both...

p>In this work, we report on a systematic first-principles study of the structural, electronic, vibrational and thermodynamic properties of the cubic Fe<sub>2</sub>NiAl and tetragonally distorted Co<sub>2</sub>NiAl full Heusler compounds. We discuss systematically the competition between the inverse Heusler structure and a T <sup>p</sup> -type laye...

p>In this work, we report on a systematic first-principles study of the structural, electronic, vibrational and thermodynamic properties of the cubic Fe<sub>2</sub>NiAl and tetragonally distorted Co<sub>2</sub>NiAl full Heusler compounds. We discuss systematically the competition between the inverse Heusler structure and a T <sup>p</sup> -type laye...

The main purpose of this work was to extract valuable metals from EAF dust with the addition of biochar, using microwaves to control and optimize the carbothermical reduction process. To achieve better microwave penetration and the most homogeneous electromagnetic heat source distribution possible in a sample, the content of EAF dust and biochar in...

Ground state properties of Ni-excess Co2Ni1+xZ1−x (Z= Al, Ga, In, Sn) full Heusler alloys are investigated by abinitio calculations. We consider the effect of different structural motives and chemical disorder on structural stability and magnetic characteristics of these alloys. Co-Ni-(In, Sn) are found to be unstable with respect to decomposition...

In this work, we investigated the effect of microwave radiation with radially heterogeneous pellets consisting of electric arc furnace (EAF) dust and biochar. We reviewed the possible content of EAF dust in terms of permittivity and permeability of its components and calculated effective permittivity and permeability of EAF dust by an effective med...

The electronic structure and metallicity of Si‐doped Mn2VGe Heusler alloys within the first‐principles density‐functional theory framework are discussed. Mn2VGe is found to assume two stable structures at (cubic) lattice constants of 5.7 and 6.05 Å, which are well‐separated in energy and correspond to half‐metallic (low‐spin) and metallic (high‐spi...

On the basis of density functional calculations, we report on a comprehensive study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic properties for Fe$_2$Ni$_{1+x}$Al$_{1-x}$ Heusler alloys. We discuss systematically the competition between five Heusler-type structures formed by shuffles...

On the basis of the density functional calculations in combination with the supercell approach, we report on a complete study of the influences of atomic arrangement and Ni substitution for Al on the ground state structural and magnetic properties for Fe$_2$Ni$_{1+x}$Al$_{1-x}$ Heusler alloys. We discuss systematically the competition between five...

In the search for new magnetic functional materials, non-stoichiometric compounds remain a relatively unexplored territory. While experimentalists create new compositions looking for improved functional properties, their work is not guided by systematic theoretical predictions. Being designed for perfect periodic crystals, the majority of first-pri...

A significant difference in properties and structure of Fe-Ga alloys in their equilibrium and metastable states limits their application. This necessitates an immediate understanding of the importance of cooling rate in the formation of alloy metastable and equilibrium structures. In this paper, we experimentally studied the structure of the Fe-(23...

We propose a ferromagnetic Heusler alloy that can switch between a metal and a half-metal. Thiseffect can provide tunable spintronics properties. Using the density functional theory (DFT) withreliable implementations of the electron correlation effects, we find Mn2ScSi total energy curvesconsisting of distinct branches with a very small energy diff...

We propose a ferromagnetic Heusler alloy that can switch between a metal and a half-metal. This effect can provide tunable spintronics properties. Using the density functional theory with reliable implementations of the electron correlation effects, we find Mn2ScSi total energy curves consisting of distinct branches with a very small energy differe...

In this paper, the structural and magnetic properties of Fe100-xSix alloys (10 ≤ x ≤ 25,0 at. %) were calculated. The structural phase transition temperatures for the crystal structures A2, B2, and D03 were estimated from the geometry optimization. The Curie temperatures were calculated in a molecular-field approximation using the constants of magn...

Two Fe–Ga alloys with 27 and 29% Ga additionally alloyed with boron (B) were studied using neutron diffraction, scanning electron microscopy with energy dispersive spectroscopy, and magnetostriction measurements. Neutron diffraction experiments demonstrated that the preponderant phase is the cubic Fe3Ga with structure D03. The lattice parameter of...

The binary compound V3Ga can exhibit two near-equilibrium phases, the A15 structure that is superconducting and the Heusler D03 structure that is semiconducting and antiferromagnetic. Density functional theory calculations show that these two phases are nearly degenerate, being separated in energy by only ±10 meV/atom. Our magnetization measurement...

The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with various degrees of precision, starting from the simplest local spin density approximation (LSDA), then adding...

The stability of the nonmodulated martensitic phase, the austenitic Fermi surface, and the phonon dispersion relations for ferromagnetic Ni2MnGa are studied using density functional theory. Exchange-correlation effects are considered with various degrees of precision, starting from the simplest local spin density approximation (LSDA), then adding c...

The first-principles studies have been performed for the electronic and magnetic properties of DyFe4Ge2 alloys near the P42/mmm–Cmmm phase transition. The calculations are carried out in a local spin density approximation taking into account the Coulomb interaction within the limit of strong localization in a mean-field approximation. The electroni...

The binary compound V$_3$Ga can exhibit two near-equilibrium phases, consisting of the A15 structure that is superconducting, and the Heusler D0$_3$ structure that is semiconducting and antiferromagnetic. Density functional theory calculations show that the two phases are closely degenerate, being separated by only ~10 meV/atom. Magnetization measu...

We consider two cobalt-based full-Heusler compounds, CoFeTiAl and Co2FeSi, for which Coulomb correlation effects play an important role. Since the standard GGA scheme does not provide a precise description of the electronic properties near the Fermi level, we use a meta-GGA functional capable to improve the description of the electronic properties...

Systematic studies of magnetic entropy change ΔSm and adiabatic temperature change ΔTad have been performed for ferromagnetic shape memory alloys Ni2 + xMn1−xGa (0.18 ≤ x ≤ 0.27) undergoing coupled magnetostructural phase transition from ferromagnetic martensite ↔ paramagnetic austenite. The magnetic entropy change calculated from isothermal magnet...

We consider two cobalt-based full-Heusler compounds CoFeTiAl and Co$_2$FeSi, for which Coulomb correlation effects play an important role. Since the standard GGA scheme does not provide a precise description of the electronic properties near the Fermi level, we use a meta-GGA functional capable to improve the description of the electronic propertie...

In this work, based on limited experimental magnetocaloric data for Ni–Co–Mn–Al Heusler alloys, we present a theoretical study to predict a composition with higher magnetocaloric properties. By analogy with Ni–Co–Mn–(In, Sn) alloys exhibiting a large magnetization change across the structural transformation, we suppose that the addition of 10 at. %...

In the present work, the aspects of magnetic and structural properties of Ni-Mn-Ga alloys are described in the framework of fist-principles approach and mapped into ternary composition diagrams. The stable atomic arrangement and magnetic alignment for compositions with cubic austenite and tetragonal martensite structures across phase diagrams are p...

Magnetization, electrical resistivity, magnetoresistance, and Hall resistivity of Ni50Mn35In14.25B0.75 and Ni50Mn35In14.5B0.5 Heusler alloys were studied in a temperature range T = 80–400 K in magnetic fields up to 20 kOe. Both alloys exhibit a martensitic transformation from a high-temperature ferromagnetic austenite phase
to a low-temperature, lo...

We discuss the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to be sensitive to magnetic interactions between the Mn atoms. While the standard generalized gradient approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electronic localization a...

In the present work, the structural, magnetic and electronic properties of Rh-doped Fe–Pd alloys were studied by means of the first-principles approach. The calculations of the lattice parameters, formation energy, magnetic moments and total and partial densities of states were performed for ordered Fe70Pd30, Fe75Pd25, Fe50Pd50, Fe50Pd43.75Rh6.25,...

Using density functional theory, the structural, magnetic and electronic properties for Fe100−xGex (x = 12.5–25 at.%) with A2, B2, D03, L12, and D019 structures were studied. Based on the total energy calculation, the phase diagram was plotted as a function of Ge concentration. In agreement with the experimental results, the following sequences of...

In this work, based on structural and magnetic phase transition temperatures estimated theoretically from the first principles, the concentration phase diagram for Fe 100−xAl x ( 15.625≤x≤31.25 at.%) was plotted. Structural phase transition temperatures for the experimentally observed crystal structures were obtained from the structural optimizatio...

In this work, the one-dimensional statistical model based on the phenomenological approach for the study of the magnetic and magnetocaloric properties in Heusler alloys is considered. The proposed model is approved for Ni-Co-Mn-In exhibiting both the first-order structural transformation and second-order magnetic phase transition. Temperature depen...

In this paper, structural, magnetic and electronic properties of FeRhxPd1-x (x = 0, 0.125, and 0.25) were investigated by first principles calculations. The two types of crystal structures CuAu-type and CsCl-type are considered. The lattice parameters, energy, partial and total magnetic moments, formation energy, total density of electronic states...

This work presents a theoretical study of magnetic properties from first-principles calculations for binary Fe 100– x Z x type alloys ( Z = Ga, Ge, Al) in concentration range of 3.125 < x < 21.875 at.%. The both, general gradient approximation and local density approximation are considered for the exchange-correlation functional. Ab initio calculat...

The magnetic and structural properties of FeRh 1-x Ir x (x = 0.125, 0.25, 0.375, and 0.5) alloys were studied using ab initio calculations. The two structure types (CuAu and CsCl) were considered. The equilibrium lattice parameters, total energy and magnetic moments as well as total and partial densities of states for Fe-Rh-Ir with different magnet...

Using density functional theory, the magnetic and electronic properties for DyFe 4 Ge 2 alloy with four different structures were studied. The exchange-correlation effects were treated by the two approximations: local density approximation (LDA) and LDA+ U . It is shown, that for all considered structures both approximations give rise to similar re...

In this work, we present a theoretical study of the thermal hysteresis that takes place across the first order martensitic transition as a function of temperature for Heusler alloys. To simulate the structural phase transitions, we propose the degenerate three-state Blume-Emery-Griffiths (BEG) Hamiltonian taking into account the temperature-depende...

Segregation in a series of Ni2Mn1+x(In,Sn,Ga,Al)1−x and Mn2Ni1+x(Ga, Al) as well as Ni2+xMn1−xGa Heusler alloys is studied by first-principles calculations. We show that Mn-rich Ni2Mn1+x(In,Sn,Al)1−x compounds are at low temperatures unstable in the whole concentration range against decomposition into a dual-phase system consisting of an L21-cubic...

The phonon spectra of Ni2MnGa and Ni2MnAl Heusler alloys are investigated using first-principle methods. The effect the supercell elongation of the considered alloys has on the features of phonon dispersion curves is studied. It is shown that cell elongation affects the behavior of soft transverse acoustic mode ТА2 in both Ni2MnGa and Ni2MnAl.

The structural and magnetic properties of the crystalline A2, D03, and B2 phases of Fe100−xAlx alloys (0 ≤ x ≤ 43.75 at %) are studied from first principles. A structural phase diagram of Fe100 − xAlx alloys is plotted. It is shown that the D03 phase is favorable in the x = 3.125–40.625 at % range of concentrations, which is qualitatively consisten...

We have investigated the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to depend critically on the magnetic interactions between the Mn atoms. While the standard generalized-gradient-approximation underestimates the equilibrium volume, a more accurate treatment of the effects of electr...

The influence of partial Mn and Co content on magnetic properties and martensitic transformation in full Heusler compounds Ni-Co-Mn-Sn with the regular and inverse structure is studied theoretically by first-principles calculations within density functional theory. The optimized lattice parameters, magnetic moments and bulk moduli are calculated. I...

We present density functional theory calculations to study the interplay between magnetic and structural properties in Ni-Co-Mn-Sn. The relative stability of austenite (cubic) and martensite (tetragonal) phases depends critically on the magnetic interactions between Mn atoms. While the standard generalized gradient approximation (GGA) stabilizes th...