First-principles calculations to investigate structural, elastic, electronic and thermodynamic properties of NbCoSn and VRhSn Half-Heusler compounds

Wafula, Job W.; Makokha, John Wanjala; Manyali, George S.

doi:10.1016/j.rinp.2022.106132

Cited by 14 publications

(3 citation statements)

References 49 publications

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“…The calculated higher values for shear modulus (G) and Young's modulus (Y) suggest that the material possesses good resistance to shear deformation and exhibits stiffness. As the shear modulus of NbIrSn HH closely matches to NbCoSn reported in Ref [62], it means they have similar toughness. Pugh's ratio (B/G) [66], Poisson's ratio (n), and Cauchy pressure, C = (C 12− C 44 ) are utilized to explain the ductility and brittleness characteristics of a material.…”

Section: Mechanical Propertiessupporting

confidence: 81%

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A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

Khatri,

Adhikari

2023

Phys. Scr.

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Converting waste heat into electric power using thermoelectric materials could significantly address global energy needs. Half-Heusler compounds exhibit significant promise as thermoelectric materials suitable for high temperatures, thereby offering a potential solution to address the energy crisis. By employing density functional theory (DFT), semi-classical Boltzmann transport theory (BTE), and density functional perturbation theory (DFPT), this study thoroughly examines the structural, electronic, magnetic, phonon, mechanical, and thermoelectric properties of 18 valence electron half Heusler compound NbIrSn. Considering the presence of heavy 5d transition element Ir in our compound, all calculations are carried out with and without spin–orbit coupling (SOC). This material display both dynamic and mechanical stability, and also possess the property of ductility as indicated by Pugh's ratio and Poisson's ratio. NbIrSn is identified as non-magnetic semiconductors with indirect band gaps of 0.65 eV and it reduces to 0.63 eV when SOC is included. The different transport parameters are analyzed in relation to the chemical potential and doping concentrations for different temperatures. The lattice thermal conductivity of the material at room temperature is measured to be 13.40 Wm-1K-1 and 14.81 Wm-1K-1without and with SOC respectively. The optimal zT values for NbIrSn at 1200 K are 0.98 with p-type doping and 0.31 with n-type doping. Incorporating SOC leads to a substantial improvement, raising the optimal zT values to 1.33 for p-type doping and 0.47 for n-type doping. In conclusion, incorporating SOC is essential when analyzing the characteristics of the proposed compound. The present study highlights NbIrSn as a potentially a favorable candidate for p-type doping on high-temperature power generation.

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Section: Mechanical Propertiessupporting

confidence: 81%

“…C 11 is greater than C 12 and C 44 , means a more force is needed to compress NbIrSn HH compounds along the a-axes compared to the b-and c-axes. [62]. The elastic constants without and with SOC for NbIrSn satisfy Born's stability criteria, indicating that this material exhibits mechanical stability.…”

Section: Mechanical Propertiesmentioning

confidence: 74%

A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

Khatri,

Adhikari

2023

Phys. Scr.

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“…Our numerical estimation of the κmin for LaxSm1-xS (x = 0, 0.1, 0.25 and 0.35) alloys are: 0.42 W/K.m for SmS, 0.44 W/K.m for La0.1Sm0.9S, 0.44 W/K.m for La0.25Sm0.75S and 0.45 W/K.m for La0.35Sm0.65S, respectively. It has been proven that material having higher Debye temperature, possissing greater wave speed velocity and greater thermal conductivity, and vice versa [62][63][64].…”

Section: Theory and Discussion Of The Resultsmentioning

confidence: 99%

Effect of La-concentration (x) on some physical properties of LaxSm1-xS (x = 0, 0.1, 0.25 and 0.35) alloys

Benmakhlouf,

Mezouar,

Daoud

2024

Int. J. Sci. World

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In the present work, we studied the effect of the incorporation of Lanthanum (La) atoms into Samarium monosulfide (SmS) small gap mag-netic semiconductor birary compound. So some physical properties of pure (SmS) and La-doped SmS compound LaxSm1-xS (x = 0.1, 0.25 and 0.35) ternary alloys) were obtained. We found that the longitudinal wave velocity of LaxSm1-xS ternary alloys decreases monotonically and non-linearly with increasing La-concentration (x) from 0 to 35%, while the transverse and average elastic wave velocities, Debye tem-perature and Vickers Hardness for LaxSm1-xS (x = 0, 0.1, 0.25 and 0.35) ternary alloys change non-monotonically and varied non-linearly with increasing La-concentration (x). For LaxSm1-xS (x = 0.1, 0.25 and 0.35) ternary alloys, the lattice parameters and the elastic constants used here are taken from the work of Schärer and Wachter (Solid State Communications, Vol. 96, No. 7, (1995), pp. 497–501), while for SmS divalent chalcogenide birary compound, the elastic constants used here are taken from the book edited by Sirdeshmukh et al. (D. B. Sirdeshmukh, L. Sirdeshmukh, K. G. Subhadra, Micro-and macro-properties of solids, Springer-Verlag Berlin Heidelberg, 2006, page 269). The Debye temperature was calculated using two different approches (Debye’s approch and Blackman’s approch) To the best of author knowledge, there is no any data in the literature on the Debye temperature and the minimum thermal conductivity for LaxSm1-xS (x = 0.1, 0.25 and 0.35) ternary alloys to make comparaison.

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Half‐Heusler Alloy CoMnZ (Z = Sb/Sn): Electrode Material for Lithium‐Ion Batteries

Matth,

Pal,

Pandey

2024

Energy Storage

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Heusler alloys (HAs) are a well‐known family of compounds generating promising interest due to their robust structure, ease of tailoring their unique properties, and potential applications. The investigations in the direction of the electrochemical performance of these materials as electrodes for rechargeable lithium‐ion batteries (LIBs) have been established theoretically and experimentally. Alloying of alkali metal ions into half‐HAs unit cells can be another route to improve LIBs performance. This work presents our investigations on thermodynamically stable half‐HAs CoMnZ (Z: Sb/Sn) as electrode materials for rechargeable LIBs using the first‐principle calculations based on the density functional theory. The negative formation energies validate the thermodynamic stability of the alloys considered in this study. With increasing Li doping, a structural change from cubic to tetragonal and orthorhombic phase is observed in the host structure, and upon full lithiation (LiMnZ), a cubic structure is attained. The band structure calculations of the host structure and its lithiated phase indicate a metallic nature in these alloys. The calculations are also performed to investigate the structural stability of parent alloys and corresponding lithiated phases. We calculated a storage capacity of around 14.5 Ah/kg for 0.125 atomic fraction of Li atoms, which is increased by nearly 10 times upon full lithiation. A maximum open circuit voltage of around 9.8 V is calculated for Li0.125Co0.875MnSb and CoLi0.125Mn0.875Sb. Thus, all these remarkable results suggest that these intermetallic compounds have a strong potential as the cathode material for LIBs with a robust life and a large capacity.

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First-principles calculations to investigate structural, elastic, electronic and thermodynamic properties of NbCoSn and VRhSn Half-Heusler compounds

Cited by 14 publications

References 49 publications

A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

A first-principles assessment of the thermoelectric properties in half-heusler compound NbIrSn

Effect of La-concentration (x) on some physical properties of LaxSm1-xS (x = 0, 0.1, 0.25 and 0.35) alloys

Half‐Heusler Alloy CoMnZ (Z = Sb/Sn): Electrode Material for Lithium‐Ion Batteries

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