Atomic Disordering and Electron Band Structure in the Heusler Alloy CoTiSb

Uvarov, N. V.; Uvarov, N.A.; Bespalov, S. A.; Nemoshkalenko, M.V.

doi:10.15407/ujpe62.02.0106

Cited by 8 publications

(9 citation statements)

References 14 publications

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“…In our works [18,19,25], it is found that the chemical composition and atomic disorderings correlationally affect the interatomic bond energies, the degree of their covalence, and the parameters of the unit cells in half-Heusler alloys. Similar dependences, as indicated in Fig.…”

Section: Resultsmentioning

confidence: 81%

“…Experimental studies of alloys of mixed atomic composition Pt 1x Au x MnSb [16] did not reveal a significant rearrangement of the symmetry of their crystal lattices. To simplify the calculation procedure in this paper, the positions of the component-atoms of the Pt 1x Au x MnSb alloys (x  0-1) are set using the symmetry operations of a simple cubic lattice P. The correctness of this approach on the example of the study of half-Heusler phases is proved by us in [18,19].…”

Section: The Methodology Of the Calculationsmentioning

confidence: 99%

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Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}$Au$_x$MnSb Alloys ($x$ = 0–1)

Uvarov¹,

Uvarov²,

Bespalov³

2021

Metallofiz. Noveishie Tekhnol.

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Using zone calculations in the FLAPW (the full-potential linearized augmented-plane-waves) model, the information on the energy, charge and spin characteristics of Pt 1x Au x MnSb (x  0-1) alloys is obtained. As established, the interatomic spatial electron density decreases, covalent bonds weaken, and the cohesive energies of the alloys decrease with an increase in the concentration of Au atoms in Pt 1x Au x MnSb alloys. As found, the dominant contribution to the formation of magnetic moments in Pt 1x Au x MnSb alloys is made by the 3d electrons of manganese atoms. In alloys with x  0.25 and x  0.5, the total polarization of Fermi electrons is registered, which converts these alloys to the half-metallic state.

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Section: Resultsmentioning

confidence: 81%

Section: The Methodology Of the Calculationsmentioning

confidence: 99%

Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}$Au$_x$MnSb Alloys ($x$ = 0–1)

Uvarov¹,

Uvarov²,

Bespalov³

2021

Metallofiz. Noveishie Tekhnol.

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“…In the works [13,14,20], it was found that the chemical composition and atomic disorderings corelationally affect the interatomic bond energies, the degree of their covalence, and the parameters of the unit cells in half-Heusler alloys. Similar dependences, as indicated in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…As already mentioned, experimental studies of alloys of mixed atomic composition Pt1−xNixMnSb [10,11] did not reveal a significant rearrangement of the symmetry of their crystal lattices. To simplify the calculation procedure in this paper, the positions of the component-atoms of the Pt1−xNixMnSb alloys (x = 0.0-1.0) are set using the symmetry operations of a simple cubic lattice P. The correctness of this approach on the example of the study of half-Heusler phases is proved by us in [13,14].…”

Section: The Methodology Of the Calculationsmentioning

confidence: 99%

Effect of Atomic Substitutions on the Electronic Structure of Pt$_{1-x}$Ni$_{x}$MnSb Alloys ($x$ = 0.0–1.0)

Uvarov¹,

Uvarov²

2022

Metallofiz. Noveishie Tekhnol.

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Using zone calculations in the FLAPW (the full-potential linearized augmented-plane-waves) model, information on the energy, charge and spin characteristics of Pt1−xNixMnSb alloys (x = 0.0-1.0) is obtained. As established, with an increase in the concentration of nickel atoms in Pt1−xNixMnSb alloys, the interatomic space density of electrons decreases, covalent bonds weaken, and the cohesive energies of the alloys decrease. The dominant contributions to the formation of magnetic moments in Pt1−xNixMnSb alloys are provided by 3d electrons of manganese atoms. In alloys with х ≥ 0.50, a complete polarization of Fermi electrons is registered that converts these alloys to a half-metallic state.

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“…According to the authors of the work, modeling using band calculations of the electronic structure [76,77] of secondary structures that are formed during contact interaction and affect the tribological characteristics of materials, may also be promising.…”

Section: T2imentioning

confidence: 99%

Prediction of tribological properties of structural steels using artificial neural networks

Uvarov¹,

Bespalov²

2019

Ukr. j. mech. eng. mater. sci.

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The effect of quenching temperature on wear resistance of 40Kh steel after tempering has been investigated. It was found that compared to standard heat treatment, quenching from 1050 °С and high temperature tempering increase its tribological characteristics. The character of fracture of the contacting surfaces was studied. It was shown that in the specimens quenched from 860 °С and tempered, the fracture of the contact surface occurs by the mechanisms of smooth splitting and delamination with plastic deformation. Increasing the quenching temperature to 1050 °С along with high temperature tempering changes the character of the contact surface destruction. The areas with a distinctive microstructure appear on the surface exhibiting substantially higher wear resistance during friction as compared to the surrounding volume. The structuralgeometrical parameters characterizing the roughness and bearing capacity of the contact interaction surface were analyzed. It was found that increasing the quenching temperature to 1050 °С allows to reduce the surface roughness and increase the bearing capacity. Using the methods of optical and transmission electron microscopy, the peculiarities of forming the microstructure of the investigated steel were studied, depending on the temperature conditions of the thermal treatment. It was shown that raising the quenching temperature to 1050 °С increases the austenitic grain size, enhances nonuniformity of carbon distribution, which leads to the formation of large needle-shaped crystals of lath martensite with microtwin boundaries inside. This, in turn, promotes the formation at high tempering of non-uniformly distributed aggregates of coarse carbides at these microtwin boundaries. The aggregates form areas of microstructure with increased resistance to plastic deformation processes. That is, the morphology of the carbide phase is one of the main factors that determine the tribological characteristics of steel, namely roughness, structural-geometrical parameters and bearing capacity of the surface. The expediency of using artificial neural networks for prediction of tribological properties of structural steels was shown. According to the results of modeling the structural-geometrical parameters of the surface and the roughness characteristics, the bearing capacity of the 40Kh steel surface during friction was predicted.

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Atomic Disordering and Electron Band Structure in the Heusler Alloy CoTiSb

Cited by 8 publications

References 14 publications

Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}$Au$_x$MnSb Alloys ($x$ = 0–1)

Effect of Atomic Substitutions on Electronic Structure of Pt$_{1-x}$Au$_x$MnSb Alloys ($x$ = 0–1)

Effect of Atomic Substitutions on the Electronic Structure of Pt$_{1-x}$Ni$_{x}$MnSb Alloys ($x$ = 0.0–1.0)

Prediction of tribological properties of structural steels using artificial neural networks

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