Systematic experimental search for Fe2YZ Heusler compounds predicted by ab-initio calculation

Heusler alloys present a large group of binary, [1][2][3][4][5] ternary, [6][7][8][9][10] or quaternary [11][12][13][14] compounds with a wide variety of physical properties. [15][16][17][18] Thanks to their extensive tunability [19][20][21][22] based on their chemical composition, crystal, or electronic structure, [23][24][25][26][27][28][29] they attract interest in the fundamental and application approach. [30][31][32][33][34] Particularly, spin polarization, [33,35] superconductivity, [36][37][38][39] shape memory, [40][41][42][43][44][45] or magnetocaloric behavior [28,40,[46][47][48][49][50] have triggered significant interest in the experimental and theoretical perspective.Based on the chemical composition and the resulting properties, Heusler alloys, also known as full-Heusler alloys with the stoichiometry X 2 YZ, can be divided into several groups according to their physical properties. [51] Co 2 YZ-based Heusler can be considered the leading group of materials showing high spin polarization (P) or even half metallicity (P ¼ 100%). [52][53][54][55][56][57] However, theoretical and experimental studies point to the high sensitivity of spin polarization on the structural disorder. [58] Here, the L2 1 crystalline phase exhibits the highest structural ordering, essential for achieving the required spin polarization values. [59] In contrast, while the mutual exchange of the atoms on the Y-Z position (B2 disorder) has a low influence on the spin polarization values, the X-Y or X-Y-Z disorders (D0 3 or A2, respectively) may significantly decrease spin polarization values. [55,60,61] The presented disadvantage can be solved by a suitable chemical composition or a proper method of preparation of Heusler alloys. [62,63] Stoichiometric and off-stoichiometric Ni-Mn-Z- [64][65][66] and Ni-Fe-Z-based Heusler alloys [67][68][69] are well-known magnetocaloric, shape memory, or even magnetic shape memory materials. [70,71] The mentioned Heusler alloys undergo a structural transformation from a low-temperature martensitic phase to a high-temperature austenitic phase, [51,[64][65][66][72][73][74] which may significantly influence the magnetic entropy change ΔS M and the intensity of the magnetocaloric effect. [75,76] Additionally, Heusler alloys consist of cheap elements like Ni, Fe, Mn, Co, Ga, and In, and thus may be considered low-cost counterparts for typical magnetocaloric material based on Gd, Rh, or other rare-earth elements. [77][78][79][80][81] Another advantage of the Ni-Mn-Zand Ni-Fe-Z-based Heusler alloys consists in the tunability of their structural and magnetic properties. Depending on the

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confidence: 99%

Heusler‐Based Cylindrical Micro‐ and Nanowires

Hennel

Varga

Frolova

et al. 2022

Physica Status Solidi (a)

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“…[133] Although ab initio approaches can accurately reproduce the experimental results of Ni-Mn-X, it is difficult to predict the existence of new Heusler phases using different elements, even with perfect stoichiometry X 2 YZ. Recently, several attempts were made [161,162] to prepare theoretically predicted compounds, [163] but the success was limited. The calculations indicate that these Heusler phases can exist; however, other phases, such as binary, ternary, or some combination, may have lower energies, and thus, will form instead.…”

Section: Search For the Ground State Of Ni 2 Mngamentioning

confidence: 99%

Experimental Observations versus First‐Principles Calculations for Ni–Mn–Ga Ferromagnetic Shape Memory Alloys: A Review

Seiner

Zelený

Sedlák

et al. 2022

Physica Rapid Research Ltrs

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This review summarizes recent advances in first‐principles simulations of the structural, mechanical, and magnetomechanical properties of Ni–Mn–Ga‐based ferromagnetic shape memory alloys from the perspective of experimental characterization. It focuses on calculations that can capture the main features of the low‐temperature phases, particularly the appearance of spatial modulations, the occurrence of intermartensitic transitions, and the high mobility of the twin boundaries, which allows for magnetically induced reorientation. Although the calculations can only be used to interpret some of these features and are not yet ready to be used as a tool for designing new alloys with the required properties, the gap between experimental observations and simulations is narrowing. When experiments and theory are discussed together, new challenges arise for both. In addition, new results on first‐principles‐determined elastic constants of the 10M martensite of Ni–Mn–Ga are presented and discussed with respect to the high mobility of the twin boundaries.

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“…Over the years, they have attracted more and more attention with their intriguing mechanical [6][7][8][9][10], electromagnetic [11,12], and transport [13] properties, * Author to whom any correspondence should be addressed. making them suitable for potential applications in medicine, engineering, aerospace, or automobiles [14][15][16]. Nowadays, one of the leading research deals with the smartification of materials and structures using smart materials with sensing capabilities [17][18][19].…”

Section: Introductionmentioning

confidence: 99%

Fe–Mn–Ga shape memory glass-coated microwire with sensing possibilities

Galdun¹,

Vidyasagar²,

Hennel³

et al. 2021

J. Phys. D: Appl. Phys.

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The structural phase transformation in a non-stoichiometric shape memory Fe 42.8 Mn 27.6 Ga 29.6 Heusler glass-coated microwire was experimentally observed using indirect magnetic, permeability, and electrical resistance measurements. While the temperature dependence of magnetization revealed hysteresis of magnetization during the heating and cooling process, magnetic hysteresis loops point to the change in the direction of the easy magnetization axis of the low-and high-temperature phase. Additionally, the unusual behavior of the permeability and electrical resistance measurements are in good agreement with the magnetic measurements. The x-ray diffraction profile measured at room temperature revealed the coexistence of a high-temperature L2 1 phase (a = 5.88 Å) and low-temperature phase with the L1 2 structure (a = 3.71 Å) and can be considered as another proof of the shape memory effect that is expected in the Fe-Mn-Ga-based Heusler alloys. In the presented glass-coated microwire, it is not only possible to shift the transformation temperature with the external magnetic field, but from its initial permeability value, it is possible to determine whether the alloy has undergone the structural transformation. Therefore, the presented Fe-Mn-Ga-based glass-coated microwire may be considered a suitable candidate for microactuators with sensory capabilities.

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Systematic experimental search for Fe2YZ Heusler compounds predicted by ab-initio calculation

Cited by 10 publications

References 25 publications

Heusler‐Based Cylindrical Micro‐ and Nanowires

Heusler‐Based Cylindrical Micro‐ and Nanowires

Experimental Observations versus First‐Principles Calculations for Ni–Mn–Ga Ferromagnetic Shape Memory Alloys: A Review

Fe–Mn–Ga shape memory glass-coated microwire with sensing possibilities

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