Computational investigations of XMgGa (X = Li, Na) half Heusler compounds for thermo-elastic and vibrational properties

Afaq, A.; Rizwan, Muhammad; Bakar, Abu

doi:10.1016/j.physb.2018.11.013

Cited by 13 publications

(4 citation statements)

References 20 publications

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“…Among these, half-Heusler alloys have been observed as the leading candidates for thermoelectric applications [9,10] since their discovery in 1903, due to their simple crystalline structure and fascinating properties including high melting point, magnetism, half metallicity, piezoelectric semiconductors, optoelectronic, topological insulators, semimetals, thermoelectricity [11][12][13][14][15][16][17][18]. Besides potential thermoelectric application, half-Heuslers can also be used as a potential candidate for superconductors, spintronics, heat transfer, fabrication of high-temperature acoustical devices, and shield for ultraviolet radiation, photovoltaic application and laser diodes [19][20][21][22][23][24][25][26][27][28][29][30]. We have observed that in contrast to mostly using conventional sources, the efficiency of the thermoelectric devices is quite low.…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

et al. 2021

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In the present work, we have studied structural, electronic, optical and thermoelectric properties of Rb based state-of-the-art materials RbYZ (Y=Be, Mg, Ca, Sr and Ba; Z=P, As, Sb and Bi) having 8 valence electron count (VEC) using density functional theory followed by solution of Boltzmann transport equation with constant relaxation time approximation. The exchange and correlation potential are described by the GGA of Wu and Cohen (GGA-WC); the Becke-Johnson approach modified by Tran and Blaha (TB-mBJ) has been used to model the exchange-correlation potential. The bandgap of these materials lies in the range of 0.201 eV-2.591 eV. The various optical parameters are comparable with the state-of-the-art photovoltaic materials. Thermoelectric properties have been computed at 300 K, 600 K and 900 K. At these temperatures lattice thermal conductivity have been computed using Slack's model. This detailed study shows that these compounds are promising for renewable energy applications.

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Section: Introductionmentioning

confidence: 99%

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

et al. 2021

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“…Utilizing Born's criteria [37,38], the essence of mechanical stability should be evaluated for cubic crystals:…”

Section: Elastic Constantsmentioning

confidence: 99%

Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

Chen

Geng

et al. 2019

Crystals

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The effects of refractory metals on physical and thermodynamic properties of X3Ir (X = Ti, V, Cr, Nb and Mo) compounds were investigated using local density approximation (LDA) and generalized gradient approximation (GGA) methods within the first-principles calculations based on density functional theory. The optimized lattice parameters were both in good compliance with the experimental parameters. The GGA method could achieve an improved structural optimization compared to the LDA method, and thus was utilized to predict the elastic, thermodynamic and electronic properties of X3Ir (X = Ti, V, Cr, Nb and Mo) compounds. The calculated mechanical properties (i.e., elastic constants, elastic moduli and elastic anisotropic behaviors) were rationalized and discussed in these intermetallics. For instance, the derived bulk moduli exhibited the sequence of Ti3Ir < Nb3Ir < V3Ir < Cr3Ir < Mo3Ir. This behavior was discussed in terms of the volume of unit cell and electron density. Furthermore, Debye temperatures were derived and were found to show good consistency with the experimental values, indicating the precision of our calculations. Finally, the electronic structures were analyzed to explain the ductile essences in the iridium compounds.

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“…Half Heusler alloys with high mechanical strength and high thermal stability have been generally considered for thermoelectric power generation in the mid-temperature regime [3][4][5]. A lot of attempts have been made to check the mechanical strength and thermal stability of these materials [6][7][8]. As mentioned earlier that half Heusler alloys have formula XYZ, where X and Y are rare earth elements or transition elements, and Z is the leading group element.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

Bakar¹,

Afaq²,

Shoaib³

et al. 2022

Phys. Scr.

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This paper contains the comparative study of elastic, mechanical, electronic and optical response of RuCrX (X = Si, Ge, Sn). Three independent second order elastic constants are computed and elasto-mechanical stability is checked. Mechanical parameters depicts the flexible and ductile nature. These materials are hard and stiffer, difficult to compress and have an excellent bond stretching minimization phenomenon. The higher melting temperatures make them candidate for the high temperature environment like aerospace and construction industries. The band gap and density of states study reveal the non-magnetic metallic nature of all these alloys. In addition, the Fermi surfaces are also calculated. The imaginary part of dielectric response function confirms the utility in opto-electronic devices and sensors.

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Computational investigations of XMgGa (X = Li, Na) half Heusler compounds for thermo-elastic and vibrational properties

Cited by 13 publications

References 20 publications

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

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Computational investigations of XMgGa (X = Li, Na) half Heusler compounds for thermo-elastic and vibrational properties

Cited by 13 publications

References 20 publications

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

Ab-initio study for the elastic stability, mechanical, electronic and optical properties of RuCrX (X = Si, Ge, Sn) half Heusler alloys

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Computational investigations of XMgGa (X = Li, Na) half Heusler compounds for thermo-elastic and vibrational properties