Thermal conductivity of bulk and nanowire of cubic-SiC from ab initio calculations

Malakkal, Linu; Szpunar, Barbara; Siripurapu, Ravi Kiran; Szpunar, Jerzy A.

doi:10.1016/j.commatsci.2016.11.040

Cited by 26 publications

(23 citation statements)

References 31 publications

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“…The excellent mechanical, thermal, and chemical properties of SiC such as high stiffness, high hardness, high mechanical strength at high temperature, and high thermal conductivity, made SiC a candidate for various applications in nuclear industries . Our recent first principles calculations of thermodynamic properties, using quasi‐harmonic approximation (QHA) as implemented in Quantum Espresso (QE) density functional theory (DFT) code, agree very well with available experimental results and the previous theoretical work by Spargavina, which uses experimental data to solve the Boltzmann transport equation (BTE).…”

Section: Introductionsupporting

confidence: 74%

“…The comparison of the lattice constant of SiC as a function of temperature as calculated by QHA , DFT ‐ LDA using QE code (solid gray line) vs MD calculation using LAMMPS with new potentials: GW 2002, MEAM 2095 and traditionally used Tersoff 1989 potential, as indicated. The experimental points are also shown by solid, black squares for comparison [Color figure can be viewed at wileyonlinelibrary.com]…”

Section: Resultsmentioning

confidence: 99%

“…Furthermore, both isothermal and adiabatic elastic constants were calculated at temperatures from 300 K up to 1500 K, using calculated equilibrium structures and the scripts provided with LAMMPS MD and developed also by Aidan Thompson. Here, we used 3 classical potentials: MEAM11, GW02 as implemented recently in LAMMPS, and the traditionally used TR89 potential with the potentials' parameters reproduced in Appendix The available DFT‐QHA results with local density approximation (LDA) from QE code calculations, described in detail in Ref, as well as experimental data are used here for comparisons.…”

Section: Calculation Methodologymentioning

confidence: 99%

“…We compared lattice constants and elastic moduli with the unpublished results obtained previously by QE code using the DFT‐QHA method . For comparison, we also include here the previously published results of thermal conductivity of SiC obtained using the Boltzmann transport equation (BTE) and QE method, as described earlier …”

Section: Calculation Methodologymentioning

confidence: 99%

“…The details about the potentials' parameters are listed in Appendix for the reproducibility. In the previous work, the temperature dependence of lattice constants and elastic constants were not presented, therefore we evaluated these important properties of SiC and the results for TR89, GW02 and MEAM95 are compared vs recent DFT local density (DFT‐LDA) predictions …”

Section: Introductionmentioning

confidence: 99%

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Atomistic modeling of thermo‐mechanical properties of cubic SiC

et al. 2018

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SiC is an important multifunctional material with application in electronics and as a structural material. Many investigations of SiC have been done using both classical molecular dynamics and first principles methods. However, they are of limited scope and, in particular, SiC properties at finite temperatures have not been adequately evaluated. The good mechanical, thermal, and chemical properties of SiC such as high stiffness, high hardness, high mechanical strength at high temperature, and high thermal conductivity, make SiC a candidate for various applications in nuclear industries. In this work, we evaluated thermomechanical properties at finite temperatures obtained by LAMMPS code with traditionally used Tersoff potential (TR89 with PRB 41 correction), and the newer GW 2002 (GW02) potential. We compared them with the calculations made using MEAM 1995 (MEAM 95) and with our first principles DFT predictions. It is demonstrated that the thermal expansion and mechanical properties calculated as a function of temperature for classical potentials TR89 and GW02 do not agree well with first principles calculations while better agreement is found for the MEAM95 potential. Classical molecular dynamics calculations made with the use of two earlier potentials under‐predict thermal conductivity by one order of magnitude for the TR89 potential and by more than 30% for the GW02.

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Section: Introductionsupporting

confidence: 74%

Section: Resultsmentioning

confidence: 99%

Section: Calculation Methodologymentioning

confidence: 99%

Section: Calculation Methodologymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Atomistic modeling of thermo‐mechanical properties of cubic SiC

et al. 2018

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Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Singh¹,

Kaur

Khandy

et al. 2021

Int J Energy Res

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Summary In the present work, we have used the first principles approach combined with semi classical Boltzmann Transport equations to calculate the structural, mechanical, electronic, and thermoelectric properties of LiTiCoX (X = Si, Ge). These materials are indirect band gap semiconductors with band gap 1.22 eV for LiTiCoSi and 1.09 eV for LiTiCoGe, respectively. Both materials are mechanically and dynamically stable. At room temperature, the value of Seebeck coefficient is 2016 μV/K (1799 μV/K) for LiTiCoSi (LiTiCoGe) and the electrical conductivity is in the order of 106 S/m for both materials. The highest value of figure of merit recorded is 0.14 (LiTiCoGe) and 0.10 (LiTiCoSi) for p‐type doping at 700 K temperature in both the materials. Hence, the theoretical results can be the compelling evidences to investigate the present materials experimentally in future.

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Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

Nabi

Gupta

2020

Int J of Quantum Chemistry

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Ferromagnetic rare-earth-based inverse perovskites Gd 3 AlX (X = B, N) are studied using hybrid functionals in the framework of density functional theory. Different exchange correlation potentials are employed to analyze the structural parameters and geometry of the materials. The spin polarization and band structure explain the metallic behavior of these materials with high values of magnetic moment. The calculated elastic constants specify all materials are ordered perovskite compounds, among which Gd 3 GaB, Gd 3 GaN, Gd 3 InN are brittle in nature while as Gd 3 InB is ductile in nature. The quasi-harmonic Debye model was used to predict the thermodynamic properties of the material. The analysis of thermoelectric properties viz. Seebeck coefficient, electronic and thermal conductivities at higher temperature has been carried out. To check the optoelectronic response of the material various optical properties have been calculated up to 14 eV photon energy range. The competent thermoelectric and optoelectronic properties with high value of magnetic moment and ductile character suggests the application in thermoelectric and electro-optic devices. K E Y W O R D S ductile, electronic structure, ferromagnetic, magnetic moment, optical absorption, Seebeck coefficient, specific heat, thermoelectric 1 | INTRODUCTIONThe increasing energy demands and environmental problem is a great challenge faced by the scientific community. Due to overuse of fossil fuels, it is necessary to find an alternate way of generation of electric energy and reduce the consumption of these fuels. Thermoelectric materials are promising candidates for transformation of waste heat into functional electric energy. So, thermoelectric is a promising technology for reducing the use of fossil fuels and hence provide a solution for energy crisis as well as environmental problems. [1][2][3] The exploitation of thermoelectric devices is limited due to their low performance, which is generally given by figure of merit ZT = S 2 σT κe + κ l ð Þ where each letter has its usual meaning. [4][5][6][7][8] Thus, the performance of thermoelectric materials can be improved by increasing the power factor (S 2 σ) and by controlling the thermal conductivity of a material. Various members of chalcogenides, skutterudites, clathrates, Heusler alloys have a greater potential towards the thermoelectric applications. [5,9] Among all thermoelectric materials perovskite materials have attracted many researchers due to their eco-friendly, high temperature stability, nontoxicity and environment friendly. [10][11][12] Perovskite oxides show astonishing properties that makes them important for various applications. [13] Finding new perovskites and tailoring of these materials for various properties have remained an active subject of research. The inverse perovskites, crystallizing in the antiperovskite type of structure, with the reverse occupancy of cations and anions, A 3 XY (A = metal; X = metalloid; Y = B, C, N, O), exhibit a growing variety of interesting physical properties s...

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Thermal conductivity of bulk and nanowire of cubic-SiC from ab initio calculations

Cited by 26 publications

References 31 publications

Atomistic modeling of thermo‐mechanical properties of cubic SiC

Atomistic modeling of thermo‐mechanical properties of cubic SiC

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

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Thermal conductivity of bulk and nanowire of cubic-SiC from ab initio calculations

Cited by 26 publications

References 31 publications

Atomistic modeling of thermo‐mechanical properties of cubic SiC

Atomistic modeling of thermo‐mechanical properties of cubic SiC

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd3XY (X = Ga, In and Y = B, N)

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Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)