Pressure and temperature dependence of the structural, elastic and thermodynamic properties of potassium telluride: First-principles calculations

Tayebi, Nadjia; Bidai, Kada; Ameri, M.; Slamani, Amel; Ibrahim, Azmi; Al‐Douri, Y.; Varshney, Dinesh

doi:10.1016/j.cjph.2016.09.010

Cited by 45 publications

(3 citation statements)

References 41 publications

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“…Debye temperature (Θ D ) is a critical thermodynamic parameter, it can reflect the strength of bond in a solid‐state material. In Debye‐Grüneisen model, Θ D can be computed as

{normalΘ}_{normalD} = \frac{ℏ}{k_{B}} {[6 π^{2} V^{1 / 2} n]}^{1 / 3} f true(v true) \sqrt{\frac{B_{s}}{M}}

where M is the molecular mass per formula unit, B S is adiabatic bulk modulus and f ( v ) are respectively given by

B_{S} = - V {true(\frac{\partial P}{\partial V} true)}_{S} = V {true(\frac{\partial^{2} F}{\partial V^{2}} true)}_{S} = B_{T} true(1 + γ α T true)

f true(v true) = {3 {true[2 {(\frac{2}{3} \frac{1 + v}{1 - 2 v})}^{3 / 2} + {(\frac{1}{3} \frac{1 + v}{1 - v})}^{3 / 2} true]}^{- 1}}^{1 / 3}

…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

Yao

Jiang

et al. 2019

Physica Status Solidi (b)

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Based on quasi‐harmonic Debye–Grüneisen model and thermal equation of state, thermodynamic properties of high‐entropy(‐like) alloy Wx(TaTiVCr)1−x (x = 0.30–0.67) phases have been studied by first principles density functional theory calculations combined with special quasi‐random structure (SQS) model, and the influence of W content is predominantly emphasized. Present investigations show that bulk modulus B of Wx(TaTiVCr)1−x declines with increasing temperature, and the softening tendency is similar for various W content, although the strength of Wx(TaTiVCr)1−x demonstrates overall lowering with simultaneous alloying of Ta, Ti, V, and Cr. The thermal expansion coefficient of Wx(TaTiVCr)1−x rises nonlinearly with increasing temperature, and the increase rate is lowered with more W content. The temperature dependence of heat capacity at constant volume CV and constant pressure CP of Wx(TaTiVCr)1−x also exhibits analog behavior at various W content. Thermodynamic entropy of Wx(TaTiVCr)1−x increases dramatically with temperature, and the contribution from electronic entropy, configuration, and vibrational entropy is discussed in detail. In addition, the Debye‐temperature and Grüneisen parameter are also analyzed. The present results are very valuable for optimizing the composition and comprehensive properties of W‐containing high‐entropy(‐like) alloys.

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“…Debye temperature (Θ D ) is a critical thermodynamic parameter, it can reflect the strength of bond in a solid‐state material. In Debye‐Grüneisen model, Θ D can be computed as

{normalΘ}_{normalD} = \frac{ℏ}{k_{B}} {[6 π^{2} V^{1 / 2} n]}^{1 / 3} f true(v true) \sqrt{\frac{B_{s}}{M}}

where M is the molecular mass per formula unit, B S is adiabatic bulk modulus and f ( v ) are respectively given by

B_{S} = - V {true(\frac{\partial P}{\partial V} true)}_{S} = V {true(\frac{\partial^{2} F}{\partial V^{2}} true)}_{S} = B_{T} true(1 + γ α T true)

f true(v true) = {3 {true[2 {(\frac{2}{3} \frac{1 + v}{1 - 2 v})}^{3 / 2} + {(\frac{1}{3} \frac{1 + v}{1 - v})}^{3 / 2} true]}^{- 1}}^{1 / 3}

…”

Section: Resultsmentioning

confidence: 99%

Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

Yao

Jiang

et al. 2019

Physica Status Solidi (b)

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“…Any thermoelectric compound is believed to possess heavier elements to restrain the phonons transport. 65,66 The ideal thermoelectric compounds also possess ultralow thermal conductivity (k e ), electric conductivity (s), and extensive Seebeck coefficient (S). The temperature limit for the computed parameters is from 200 K to 800 K. In this regard, power factor (sS 2 ) was computed to assay the performance of DPs K 2 TcCl 6 and K 2 TcBr 6 .…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

Alburaih,

Nazir,

Noor

et al. 2024

RSC Adv.

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“…However, its band gap is slightly smaller than the optimal value, which leads to a decrease of open circuit voltage( V oc ), and it shows brittle mechanical properties. In general, there are sufficient cases which support that the properties can be modulated by building heterostructures or varying the layer thickness for 2D materials and by doping in moderation or applying pressure − for 3D materials. Moreover, it also applies to the above situation of Cs 2 InCoX 6 ; however, the two methods require severe control of synthetic conditions and may increase the difficulty of experiments.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Tang

2022

Energy Fuels

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A series of novel cobalt-based perovskite materials have been studied through density functional theory first-principles calculation. The cubic perovskite structure stability is demonstrated by tolerance factors and Born−Huang stability criteria in mechanics as well as formation energies in thermodynamics. The elastic constant analysis indicates that the fluoride perovskites are ductile and ionic compounds while the chloride perovskites are brittle and covalent. All the perovskites are direct semiconductors with band gaps as 1.644, 0.455, 2.136, and 0.683 eV for K 2 InCoF 6 , K 2 InCoCl 6 , Rb 2 InCoF 6 , and Rb 2 InCoCl 6 , respectively. The absorption coefficient reveals all the materials still have broad absorption spectra compared with solar AM1.5 irradiance despite photon unavailability in the small wavelength range. Taking into account other physical properties, these perovskites still exhibit great potential and deserve further experimental research. Due to a proper band gap value and high light absorption, K 2 InCoF 6 is considered as the best candidate for solar materials.

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Pressure and temperature dependence of the structural, elastic and thermodynamic properties of potassium telluride: First-principles calculations

Cited by 45 publications

References 41 publications

Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

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Pressure and temperature dependence of the structural, elastic and thermodynamic properties of potassium telluride: First-principles calculations

Cited by 45 publications

References 41 publications

Thermodynamic Properties of Wx(TaTiVCr)1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

Thermodynamic Properties of Wx(TaTiVCr)1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

Contact Info

Product

Resources

About

Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

Thermodynamic Properties of W_x(TaTiVCr)_1−x High‐Entropy(‐Like) Alloy and Influence of Tungsten Content

Physical properties of vacancy-ordered double perovskites K₂TcZ₆ (Z = Cl, Br) for spintronics applications: DFT calculations