A theoretical study of the elastic and thermal properties of ScRu compound under pressure

2021

RSC Adv.

Section: Resultsmentioning

confidence: 99%

Enhanced lattice distortion, yield strength, critical resolved shear stress, and improving mechanical properties of transition-metals doped CrCoNi medium entropy alloy

2021

RSC Adv.

“…As shown in figure the bulk modulus of ScRh is larger meaning that it is harder among ScM compounds. The shear modulus G reflects the resistance to reversible deformations upon shear stress [36]. The obtained bulk modulus and shear modulus behaves with linear relationships with the applied hydrostatic pressure.…”

Section: Elastic Propertiesmentioning

confidence: 94%

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

Int. J. Comp. Mat. Sci. Eng.

Rahaman

Rahman

2016

The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane-wave method based on the density functional theory within the generalized gradient approximation (GGA). The optical properties have been investigated under zero pressure. It is found that the optimized lattice parameters for all metals are in good agreement with the experimental data and other available theoretical values. We obtained three independent elastic constants C ij (C 11, C 12 and C 44 ) and various elastic parameters such as bulk modulus B, shear modulus G, Young's modulus E, B/G, Poisson's ratio ν and anisotropy factor A as a function of pressure. In addition, the mechanical stability and ductile/brittle nature are also investigated from the calculated elastic constants. The study of optical properties reveals that all of these compounds possess good absorption coefficient in the high energy region and the refractive index of all these compounds is higher in the low energy region and gradually decreased in the high energy region. All these calculations have been carried out using the CASTEP computer code.

“…The calculated bulk modulus B, shear modulus G, Young's modulus E, Poisson's ratio v and anisotropy A of Fe 2 ScM (M = P, As) semiconductors are listed in Table 4. The bulk modulus B can measure the resistance of materials to volume change by the applied pressure [31] and the shear modulus represents the resistance to plastic deformations upon shear stress [32].The effects of pressure on the bulk modulus B, shear modulus G and Young's modulus E are presented in Fig. 4.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

“…The Debye temperature (Θ D ) of materials is a crucial parameter plays an important role in many physical properties of solids, such as specific heat, elastic constants and melting temperature [37]. It is also directly connected with thermal vibration of atoms [32]. In addition, it reflects the structural stability and the strength of bonds of the solids.…”

Section: Debye Temperaturementioning

confidence: 99%

Investigation of different physical aspects such as structural, mechanical, optical properties and Debye temperature of Fe₂ScM (M=P and As) semiconductors: A DFT-based first principles study

Rahaman

2018

Int. J. Mod. Phys. B

By using first principles calculation dependent on the density functional theory (DFT), we have investigated the mechanical, structural properties and the Debye temperature of Fe2ScM (M=P and As) compounds under various pressures up to 60 GPa. The optical properties have been investigated under zero pressure. Our calculated optimized structural parameters of both the materials are in good agreement with other theoretical predictions. The calculated elastic constants show that Fe2ScM (M=P and As) compounds are mechanically stable under external pressure below 60 GPa. From the elastic constants, the shear modulus G, the bulk modulus B, Young’s modulus E, anisotropy factor A and Poisson’s ratio [Formula: see text] are calculated by using the Voigt–Reuss–Hill approximation. The Debye temperature and average sound velocities are also investigated from the obtained elastic constants. The detailed analysis of all optical functions reveals that both compounds are good dielectric material.