The structural, elastic and optical properties of ScM (M = Rh, Cu, Ag, Hg) intermetallic compounds under pressure by <i>ab initio</i> simulations

Ali, Md. Lokman; Rahaman, Md. Zahidur; Rahman, Md. Atikur

doi:10.1142/s204768411650024x

Cited by 8 publications

(5 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A theoretical model established by Sun et al 51 can be utilized to compute the Vickers hardness (H V ) of Rb 2 NbCl 6 . To approximate the material's hardness, Vickers hardness (H V ) and the macroscopic models for hardness prediction (E, G, B, v, and B/G) 52,53 are utilized. The relevant relationships are as follows: Table III shows the hardness values at different applied pressures.…”

Section: E Mechanical Propertiesmentioning

confidence: 99%

“…The shear anisotropy factor describes the atomic bonding anisotropy in several crystallographic planes of the tetragonal Rb 2 NbCl 6 compound. 53,55…”

Section: E Mechanical Propertiesmentioning

confidence: 99%

“…scitation.org/journal/adv Shear anisotropy (A G ) and bulk anisotropy (A B ) are two types of anisotropy that may be computed using the following formulas: 53,56…”

Section: Articlementioning

confidence: 99%

“…The proper softness of a surface also prevents the transmission of sound waves. It is possible to calculate the acoustic impedance of a medium by knowing its shear modulus and density using the following formula: 53,66 Z = √ ρG.…”

Section: F Debye Temperature and Melting Temperaturementioning

confidence: 99%

See 3 more Smart Citations

Pressure-induced physical properties of alkali metal chlorides Rb2NbCl6: A density functional theory study

et al. 2023

Self Cite

View full text Add to dashboard Cite

Using density functional theory-based first-principles simulations, detailed physical properties of the tetragonal phase alkali metal halide Rb2NbCl6 under pressure were explored for the first time. The structural, mechanical, and thermodynamic stability were confirmed by the Born stability requirements and the negative values for the formation energy. The analysis of Pugh’s and Poisson’s ratios and Cauchy’s pressure reveals that Rb2NbCl6 is ductile under the pressures in consideration. As the applied pressure rises, the elastic moduli show a rising trend, which indicates that Rb2NbCl6 stiffens up. According to several anisotropy indices, the compound is noticeably anisotropic both in ambient and under pressure. The machinability index suggests that the material under study is highly machinable. Several mechanical features of Rb2NbCl6 are analyzed according to the results of elastic constants and adequately explained. Since the melting temperature rises with applied pressure, Rb2NbCl6 is more suitable for high-temperature applications. The computed total density of states (TDOS) at 0 GPa pressure at EF is ∼5.07 states/eV/f.u., and applied pressure has a negligible effect on the value of DOS. The study of electronic properties provides significant support for interpreting the optical function. As the applied pressure rises, the reflectivity and absorption spectra shift to higher energy regions. High-reflectivity spectra suggest that the material would be an excellent choice for coatings that lower solar heating. The authors of this study expect that the fascinating findings of this investigation will give researchers and engineers a helpful foundation.

show abstract

Section: E Mechanical Propertiesmentioning

confidence: 99%

“…The shear anisotropy factor describes the atomic bonding anisotropy in several crystallographic planes of the tetragonal Rb 2 NbCl 6 compound. 53,55…”

Section: E Mechanical Propertiesmentioning

confidence: 99%

“…scitation.org/journal/adv Shear anisotropy (A G ) and bulk anisotropy (A B ) are two types of anisotropy that may be computed using the following formulas: 53,56…”

Section: Articlementioning

confidence: 99%

Section: F Debye Temperature and Melting Temperaturementioning

confidence: 99%

See 2 more Smart Citations

Pressure-induced physical properties of alkali metal chlorides Rb2NbCl6: A density functional theory study

et al. 2023

Self Cite

View full text Add to dashboard Cite

show abstract

“…The absorption coefficient is a significant factor which delivers the understanding of best solar energy conversion efficiency. It represents the light with a certain energy that can go through the material before being entirely absorbed [51]. It is clear that the absorption coefficient starts out with zero photon energy because of its metallic nature.…”

Section: Optical Propertiesmentioning

confidence: 99%

First-Principles Study of the Physical Properties of CuV-=SUB=-2-=/SUB=-S-=SUB=-4-=/SUB=- under Pressure

Atikur.

Lubna

Sarker

et al. 2022

Physics of the Solid State

View full text Add to dashboard Cite

The structural, electronic, mechanical, thermodynamic, and optical properties of CuV2S4 have been studied under pressure (0-50 GPa) by employing first-principles computation depending on the density functional theory. The optimized structural constraints are in good accord with the experimental results. By employing different pressure, the variation of single crystal elastic constant Cij as well as polycrystalline mechanical parameters are evaluated and discussed in detail. The increment of elastic constant with the increase in pressure guaranteed that CuV2S4 turn ought to be more resilient to shear distortion with pressure. The linear response of elastic moduli under pressure confirms that hardness of CuV2S4 rises with increasing pressure. The Pugh's ratio ensured the ductile nature of CuV2S4. Band structure and DOS calculations have been confirmed the electrically conductive nature of CuV2S4. The population analysis validates the presence of dominant covalent bonding. Optical properties, i.e., absorption, conductivity, reflectivity, and loss function are also explored with the variation of pressure. These optical functions demonstrate that the compound exhibits high reflectivity in the low-energy range, which assures the application of this compound as coating material. The thermodynamic properties are also investigated under pressure and discussed. Keywords: first-principles study, spinel-type compound CuV2S4, mechanical properties, electronic properties, optical and thermal properties.

show abstract

Pressure-Induced Superconductivity in CsFe2As2

Ali

Islam

Nobin

et al. 2023

J Supercond Nov Magn

View full text Add to dashboard Cite

The structural, elastic and optical properties of ScM (M = Rh, Cu, Ag, Hg) intermetallic compounds under pressure by ab initio simulations

Cited by 8 publications

References 40 publications

Pressure-induced physical properties of alkali metal chlorides Rb2NbCl6: A density functional theory study

Pressure-induced physical properties of alkali metal chlorides Rb2NbCl6: A density functional theory study

First-Principles Study of the Physical Properties of CuV-=SUB=-2-=/SUB=-S-=SUB=-4-=/SUB=- under Pressure

Pressure-Induced Superconductivity in CsFe2As2

Contact Info

Product

Resources

About