Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy

Gupta, Yuhit; Sinha, M.M.; Verma, S. S.

doi:10.1016/j.matchemphys.2021.124518

Cited by 33 publications

(5 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is in the range of the lattice constants experimentally observed for comparable QHAs such as CoRhMnGe (a 0 = 5.89 Å), CoRhMn-Ga (a 0 = 5.976 Å), CoRhMnSn (a 0 = 6.149 Å), CoRhMnSb (a 0 = 6.048 Å). [90,91] The calculated values of the lattice constant using GGA functional for other similar QHAs, with cubic crystal structure containing Fe, Ru, Si, Ge as constituent elements, have similar lattice constant in the range of 5.7-6.3 Å [39,[60][61][62][63][64][65][66][67][68][69][70][71][72][73] . However, the electronic structure shows different features including metallic, semi-metallic, half-metallic, and semiconductors with a large Table 1.…”

Section: Structural Propertiesmentioning

confidence: 99%

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

Halet

Singh

et al. 2023

Zeitschrift anorg allge chemie

View full text Add to dashboard Cite

The structural, electronic, thermal and lattice thermal transport properties of the three hypothetical quaternary Heusler alloys FeRuTiX (X=Si, Ge, Sn) were investigated with the aid of first‐principles calculations. All compounds were found to be semiconducting with a small indirect band gap. Flat bands near the conduction band edge and degenerate multi‐bands near the valance band edge suggest that these systems should exhibit both large Seebeck coefficients and good electrical conductivity. The analysis of the calculated vibrational spectra showed that the three compounds are thermodynamically stable. The computed lattice thermal conductivity indicates that among the three compounds that of FeRuTiSn is rather low at high temperature. Indeed, a low lattice thermal conductivity (∼3.5 Wm−1 K−1 at 1000 K) together with a small electronic band gap (0.51 eV) with an appropriate electronic structure (disperse and flat bands) render FeRuTiSn a promising candidate as a high‐temperature thermoelectric material.

show abstract

Section: Structural Propertiesmentioning

confidence: 99%

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

Halet

Singh

et al. 2023

Zeitschrift anorg allge chemie

View full text Add to dashboard Cite

show abstract

“…The positive value of Cauchy pressure exhibits the ductile nature of a compound with the presence of metallic bonding while a flimsy material has negative Cauchy pressure with the presence of covalent bonding. Shear constant C′ [37] and Cauchy Pressure C′′ [38] can be calculated as follows:…”

Section: Mechanical Propertiesmentioning

confidence: 99%

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Klinton Brito,

Shobana Priyanka,

Srinivasan

et al. 2023

Cryst. Res. Technol.

View full text Add to dashboard Cite

XCoP (XTi, Zr, Hf) half Heusler alloys are investigated through density functional theory in stable non‐magnetic phase. The exchange‐correlation functional Generalized Gradient Approximation (GGA) is used to study these alloys. The equilibrium lattice constants and corresponding ground state energies of the studied alloys are calculated in stable γ‐phase. All these three reported alloys exhibit semiconducting behavior with corresponding bandgap values of 1.40, 1.29, and 1.38 eV for TiCoP, ZrCoP, and HfCoP, respectively. The studied alloys are mechanically stable and ductile in nature. The obtained thermoelectric figure of merit for p‐type TiCoP, ZrCoP and HfCoP are 0.5, 0.6, and 0.7 at 1200 K. Similarly, the figure of merit obtained for n‐type TiCoP, ZrCoP, HfCoP are 0.54, 0.37, and 0.31, respectively, at the same temperature. The investigated favorable transport properties of these alloys show that they are the potential candidates for waste heat energy harvesting application.

show abstract

“…[5,6] Since the discovery of the first Heusler alloy, Cu 2 MnAl, in 1903, [7,8] Heusler alloys have drawn immense interest due to their unique ferromagnetic properties without ferromagnetic constituents. [9,10] These alloys exhibit exceptional magnetic, electrical, thermal, and mechanical characteristics, making them attractive for a broad array of applications, including spintronics, [11][12][13][14][15][16] magnetic materials, [17,18] shape memory alloys, [19][20][21][22][23][24] thermoelectric materials, [25][26][27][28][29][30][31][32][33][34][35][36] and quantum computing. [13,16] The application of Heusler alloys as heterogeneous catalysts in chemical reactions is of particular interest owing to their intriguing combination of properties such as tunable composition, surface reactivity, robustness, excellent thermal stability, structural integrity, ease of magnetic separation and recyclability.…”

Section: Introductionmentioning

confidence: 99%

Ni₂MnAl Heusler Alloy Nanoparticles for Chemoselective Hydrogenation of Nitro Compounds

Gupta,

Yadav,

Rana

et al. 2024

Eur J Inorg Chem

View full text Add to dashboard Cite

Despite immense interest for years in Heusler alloys as magnetoelastic materials, their application in heterogeneous catalysis has only recently been explored. We report the development of highly active, robust and magnetically separable Ni2MnAl Heusler alloy nanoparticles as a heterogeneous catalyst for hydrogenation of aliphatic and aromatic nitro compounds to the corresponding amines. The easily synthesizable Ni2MnAl nanoparticles are thermally and chemically robust and exhibited excellent chemoselectivity in the hydrogenation of a range of aliphatic and aromatic nitroarenes, including those bearing functional groups sensitive to reduction, such as alkene, bromo, iodo, carbonyl and cyano, yielding the respective functionalized amines in good yields. Moreover, this solid catalyst is magnetically separable from the reaction mixture and could be recycled and reused at least 10 times without any loss in catalytic activity. The mechanism of the Ni2MnAl Heusler alloy nanoparticles catalyzed nitro reduction was studied by various spectroscopy and control experiments and kinetics. Our work opens a new avenue of developing heterogeneous earth‐abundant metal catalysis for economic and environment‐friendly synthesis of fine chemicals owing to their straightforward synthesis and tunable composition from base‐metals and their diverse structure and properties with their high surface area, thermal and chemical stability, excellent chemoselectivity, magnetic separability and recyclability.

show abstract

Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy

Cited by 33 publications

References 51 publications

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Ni₂MnAl Heusler Alloy Nanoparticles for Chemoselective Hydrogenation of Nitro Compounds

Contact Info

Product

Resources

About

Investigations of mechanical and thermoelectric properties of ‘AlNiP’ novel half-Heusler alloy

Cited by 33 publications

References 51 publications

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

First‐Principles Study on Electronic and Thermal Transport Properties of FeRuTiX Quaternary Heusler Compounds (X=Si, Ge, Sn)

First Principle Investigations on Structural, Mechanical, Electronic, And Thermoelectric Properties of XCoP (XTi, Zr, Hf) Half Heusler Alloys for Energy Recovery Application

Ni2MnAl Heusler Alloy Nanoparticles for Chemoselective Hydrogenation of Nitro Compounds

Contact Info

Product

Resources

About

Ni₂MnAl Heusler Alloy Nanoparticles for Chemoselective Hydrogenation of Nitro Compounds