First-principles calculations on mechanical properties of Rh<sub>2</sub>MnZn Heusler alloy

Kaur, Navdeep; Srivastava, Vipul

doi:10.1088/1742-6596/2267/1/012038

Cited by 3 publications

(2 citation statements)

References 32 publications

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“…The values of ʋ for ionic and metallic behavior are 0.25 and 0.33, respectively. [ 59 ] Our half‐Heusler alloys ZrMnAs, ZrMnSb, and ZrMnTe are ionic in nature as the values of ʋ are 0.27, 0.28, and 0.30, respectively. The isotropy and anisotropy states of the materials are defined by the Zener anisotropic factor (A).…”

Section: Resultsmentioning

confidence: 99%

Investigation of the Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Properties of Half Heusler Alloys ZrMnX (X = As, Sb, Te): A DFT‐Based Simulation

Karimullah,

et al. 2024

Cryst. Res. Technol.

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This study investigates the structural, mechanical, electronic, magnetic, and thermoelectric properties of ZrMnX (X = As, Sb, Te) half Heusler alloys using spin‐polarized density functional theory (SPDFT) with WIEN2K code using full potential linearized augmented plane wave(FP‐ LAPW) technique. Results indicate the ferromagnetic phase’s stability over the non‐magnetic phase in all three alloys. Band structures and density of states highlight the half‐metallic nature of ZrMnX. These alloys exhibit mechanical stability, ductility, and directional properties. Magnetic moments align with the Slater–Pauling rule. Thermoelectric properties, including Seebeck coefficient, electrical and thermal conductivity, and thermoelectric figure of merit, are evaluated using semi‐classical Boltzmann theory. The Seebeck coefficient values for ZrMnX (X = As, Sb, Te) are 144.7, 123.3, and −182.6 µV K−1, respectively at 1200 K with corresponding highest figure of merit 1.0, 0.7, and 1.78. These findings suggest the suitability of these alloys for spintronic devices and high‐temperature thermoelectric applications due to their observed spin‐polarized character and high figure of merit.

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Section: Resultsmentioning

confidence: 99%

Investigation of the Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Properties of Half Heusler Alloys ZrMnX (X = As, Sb, Te): A DFT‐Based Simulation

Karimullah,

et al. 2024

Cryst. Res. Technol.

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“…Based on the number of atoms that comprise the Heusler alloy, it can be classified into binary, ternary, and quaternary Heusler alloys [11][12][13][14][15][16][17][18]. Heusler alloys with space group F 43m are constructed on the basis of full Heusler X 2 YZ by substituting atom of the X with a transition metal element [19,20].…”

Section: Introductionmentioning

confidence: 99%

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

Huang,

Li,

Wang

et al. 2024

J. Phys.: Condens. Matter

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Based on first-principles calculation of density functional theory, this study investigates the structural stability, magnetic properties, and electronic properties of the three different phases (i.e. type 1, type 2, and type 3) of OsXCoSi(X= Ti, Zr, Hf) in a new quaternary Heusler alloy series. The corresponding equilibrium lattice constants of each type are optimized, and the change of formation enthalpy and elastic constant phonon spectrum show that the OsXCoSi(X= Ti, Zr, Hf) alloy is thermodynamically, dynamically and mechanically stable. Furthermore, the bonding features of each phase are discussed. It is found that all type 1 structures of OsXCoSi(X= Ti, Zr, Hf) exhibit natural half-metallicity (HM) in equilibrium lattice constant, and their equilibrium lattice constants in the ground state were determined to be 5.909 Å for OsTiCoSi, 6.155 Å for OsZrCoSi, and 6.100 Å for OsHfCoSi. Meanwhile, by testing the alloy under different pressures, the range of the integer magnetic moment non-equilibrium lattice constants for the three alloys OsTiCoSi, OsZrCoSi, and OsHfCoSi are 5.710Å ~ 6.329Å, 5.696 Å ~ 6.1557 Å and 5.716 Å ~6.1009Å, respectively, which is wide and is more close to the practical application for spin-polarized materials. In addition, its magnetic moment is consistent with the values given by the Slater-Pauling rule. Furthermore, the forming of the HM gap is examined by analysing the total and partial density of states, energy bands of alloy’s electronic property, with respect to the calculated results. What’s more, special attention is paid to the differences of the properties for series Heusler alloys. It is found that the electronics properties distinction is mainly based on valence electron changes. However, the lattice constants are susceptible to size of a nucleus.

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Study of structural and mechanical properties of the C2CaNa half-Heusler alloy using density functional theory approach

Ishaje,

Minakova,

Sirenko

et al. 2024

Low Temperature Physics

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The mechanical properties of the half-Heusler alloy C2CaNa using density functional theory approach as installed in Quantum Espresso software was examined. We observed that C2CaNa will be easily compressed due to the small value of its bulk modulus. The values of the lattice constant a0, elastic constants (C11, C12, C14), Young’s modulus E, Piosson’s ratio ν, Shear modulus G, Zener anitropy A, pressure derivative B′, and band-gap Eg were obtained. Also the Voigt approximation, Reuss approximation and the Voigt–Reuss–Hill average of the approximation were gotten. Calculated values of G/B ratio is 0.581; this shows that C2CaNa has low resistance opposed to shear deformation. The B/G ratio evaluated for C2CaNa is 1.72. This implies that C2CaNa is “brittle” in nature at ambient condition. Our calculated elastic constants (C11, C12, and C44) for C2CaNa satisfied the following mechanical stability conditions for cubic structure: C11 – C12 > 0, C44 > 0, and C11 + 2C12 > 0. The value of C12 is an indication that C2CaNa is mechanically stable. This examination gives important experiences into the primary dependability and mechanical way of behavior of this material, this will empower advance material plan and application.

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First-principles calculations on mechanical properties of Rh₂MnZn Heusler alloy

Cited by 3 publications

References 32 publications

Investigation of the Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Properties of Half Heusler Alloys ZrMnX (X = As, Sb, Te): A DFT‐Based Simulation

Investigation of the Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Properties of Half Heusler Alloys ZrMnX (X = As, Sb, Te): A DFT‐Based Simulation

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

Study of structural and mechanical properties of the C2CaNa half-Heusler alloy using density functional theory approach

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First-principles calculations on mechanical properties of Rh2MnZn Heusler alloy

Cited by 3 publications

References 32 publications

Investigation of the Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Properties of Half Heusler Alloys ZrMnX (X = As, Sb, Te): A DFT‐Based Simulation

Investigation of the Structural, Mechanical, Electronic, Magnetic, and Thermoelectric Properties of Half Heusler Alloys ZrMnX (X = As, Sb, Te): A DFT‐Based Simulation

Structural stabilities and natural half-metallic properties of OsXCoSi (X=Ti, Zr, Hf) quaternary Heusler alloys series first-principles calculations

Study of structural and mechanical properties of the C2CaNa half-Heusler alloy using density functional theory approach

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First-principles calculations on mechanical properties of Rh₂MnZn Heusler alloy