Mechanical and Thermophysical Properties of ScM (M: Ru, Rh, Pd, Ag) Intermetallics

Bala, Jyoti; Singh, Devraj; Pandey, Dharmendra Kumar; Yadav, Chandreshvar Prasad

doi:10.1007/s10765-020-02624-9

Cited by 6 publications

(1 citation statement)

References 29 publications

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“…We also used our predicted value of melting temperature computed using PBEsol functional (909.64 K, provided in Table 3) together with Equation (), to approximate the coefficient of thermal expansion for this material from the inverse proportionality relation between the thermal expansion coefficient and melting point. [ 46 ]

$$\alpha = \left[\right. \frac{0.038}{T_{\text{m}}} - 7.0 \times \left(10\right)^{- 6} \left]\right.

…”

Section: Resultsmentioning

confidence: 99%

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite

Rugut,

Maluta,

Maphanga

et al. 2024

Adv Eng Mater

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We applied the density functional theory to systematically investigate the geometrical structure, electronic, mechanical, vibrational and optical properties of double perovskite Rb2LiTlF6 in its cubic phase. To the best of our knowledge, many physical properties of this compound are still not well established or not yet investigated; such as phonon properties, mechanical behavior, thermal properties and so on. In this work, we explored the stability of Rb2LiTlF6 by looking at its thermodynamical behavior through calculation of formation energy, cohesive energy, Goldschmidt tolerance factor and phonon dispersion. We examined its mechanical properties based on various characterization descriptors such as the independent elastic coefficients, bulk, shear and Young’s modulus, ratios such as Pugh and Poisson’s, Kleinnman parameter, Zener anisotropy factor, Debye temperature and melting temperature. Sound velocity in this material was predicted from the values of the bulk and shear modulus obtained. Thermal expansion coefficient at finite temperatures were obtained using the approach of quasi‐harmonic approximation. We also investigated its electronic property using generalized gradient approximation and also hybrid functionals. At a later stage, we explored its optical behavior upon the effect of light excitation using the many body pertubation theory approximation. Having envisioned this material as a wide band gap semiconductor, it can be useful in numerous applications such as designing the top‐cell of tandem photovoltaic configuration, photodetection and light emitting diodes. We strongly believe that this work will provide a helpful guidance for future experimental and theoretical investigations of this material.This article is protected by copyright. All rights reserved.

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$$\alpha = \left[\right. \frac{0.038}{T_{\text{m}}} - 7.0 \times \left(10\right)^{- 6} \left]\right.

…”

Section: Resultsmentioning

confidence: 99%

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite

Rugut,

Maluta,

Maphanga

et al. 2024

Adv Eng Mater

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Elastic, mechanical and ultrasonic studies of boron monopnictides in two different structural phases

et al. 2022

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Seepage Characteristics of Mixed-Wettability Porous Media on the Phase-Field Model

et al. 2022

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Clarifying the microscale gas–water flow behaviors in a mixed wettability reservoir is of great importance for underground engineering. A numerical model of mixed wettability based on circular particles was constructed using the MATLAB stochastic distribution program, and the gas–water flow was simulated based on the phase-field method. The Navier–Stokes equations were solved by the finite element method. The work analyzed the effects of the content of heterogeneous wetting particles, wettability, and inversed wettability of the matrix on the flow path and pressure distribution of the mixed wettability model. Besides, the two-phase flow behaviors were evaluated in microscale mixed-wettability porous media. The simulation results revealed that (i) the residual saturation of the gas phase showed a positive correlation with the hydrophobic particle content, and closed gases only existed in isolated pore channels with small content. Isolated closed gases gradually connected as the content increased. (ii) The residual gas content in the corner and tail end increased as the hydrophobicity of particles increased in hydrophilic matrices. Hydrophobic matrices showed a negative correlation, with the greatest pressure drop due to capillary resistance and step changes in the neutral-hydrophobic transition zone. (iii) Water-phase breakthrough time and gas-phase residual saturation showed a negative correlation change. The more space occupied by the gas phase, the faster the water-phase breakthrough. Moreover, the saturation no longer changes after the breakthrough. The work provides a guideline for determining the dominant flow path of phase displacements and the distribution of residual phases.

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Mechanical and Thermophysical Properties of ScM (M: Ru, Rh, Pd, Ag) Intermetallics

Cited by 6 publications

References 29 publications

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite

Elastic, mechanical and ultrasonic studies of boron monopnictides in two different structural phases

Seepage Characteristics of Mixed-Wettability Porous Media on the Phase-Field Model

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Mechanical and Thermophysical Properties of ScM (M: Ru, Rh, Pd, Ag) Intermetallics

Cited by 6 publications

References 29 publications

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb2LiTlF6 Double Perovskite

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb2LiTlF6 Double Perovskite

Elastic, mechanical and ultrasonic studies of boron monopnictides in two different structural phases

Seepage Characteristics of Mixed-Wettability Porous Media on the Phase-Field Model

Contact Info

Product

Resources

About

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite

A Density Functional Theory Insight into Structural, Mechanical, and Optical Properties of Rb₂LiTlF₆ Double Perovskite