A Theoretical Study of Pressure-Induced Effects on Phase Transition and Elastic Properties of AsTh Compound

Çiftçi, Y.Ö.; Ateser, Engin

doi:10.1007/s11664-019-07891-3

Cited by 5 publications

(3 citation statements)

References 31 publications

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“…The elastic constants of materials are of interest, because they give information on the nature of the binding forces in solids. They are also used to predict some thermal properties of solids (such as the Debye temperature θD and the melting temperature Tm).For crystals with cubic structures, only three elastic constants are distinguished (C11, C12 and C44) [23][24][25][26][27]. The elastic constants were obtained here using the DFPT.…”

Section: Elastic Constants and Related Parametersmentioning

confidence: 99%

“…This later is not only a direct characterization of atomic force but also closely related to the atomic interaction potential energy [34].Two types of sound waves in anisotropic materials were distinguished, longitudinal and shear (transverse) waves. These two types of sound waves can be obtained if the elastic constants and crystal density of a solid are known [23]. The longitudinal vl, transverse vt, and average vm sound velocities of BP compound with B1 structure are also calculated, the details of calculation are described in our previous work [26].…”

Section: Sound Velocity and Debye Temperaturementioning

confidence: 99%

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Structural and elastic properties, Vickers hardness and Debye temperature of (B1) BP: DFT study

Daoud¹

2020

IJPR

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A theoretical study of the structural parameters and elastic constants of boron phosphide (BP) compound with cubic rocksalt structure has been carried out using ab-initio density functional theory (DFT) and density functional perturbation theory (DFPT) calculations based on the plane-wave and pseudopotential (PW-PP) approach. Elastic anisotropy factors, Cauchy pressure, inverted Pugh’s ratio, aggregate mechanical moduli (shear modulus, Young's modulus and Poisson's ratio), Vickers hardness HV, elastic wave velocity as well as the Debye temperature θD and the melting point have been also calculated. Our obtained results are in general in good agreement with other data of the literature. The deviation between our obtained value (4.225 Å) of the lattice constant and the theoretical value (4.282 Å) of the literature is around 1.33%, while that between our obtained value (169.7 GPa) of the bulk modulus and the theoretical one (171 GPa) is only around 0.77%. The calculated values of HV and θD were found at around 30.5 GPa and 1254 K (1314.4 K), respectively.

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Section: Elastic Constants and Related Parametersmentioning

confidence: 99%

Section: Sound Velocity and Debye Temperaturementioning

confidence: 99%

Structural and elastic properties, Vickers hardness and Debye temperature of (B1) BP: DFT study

Daoud¹

2020

IJPR

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“…This owes to their potential fundamental and technological role as efficient nuclear fuel materials for clean nuclear power technology (e.g. see [2,6] and references therein), thermodynamic applications [15,[27][28][29], topological insulators [30], intermetallic, intermagnetic, and heavy fermionic superconductors [31]. The peculiar electronic structure arising from strong electrons correlation endow these materials with interesting intermetallic, intermagnetic, heavy fermionic, superconductivity, and thermophysical properties.…”

Section: Introductionmentioning

confidence: 99%

Low-temperature enhanced figure of merit of ThSi_xP_1-x and prospects for thermoelectric energy performance

et al. 2023

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Rare earth metals and actinides-based materials gained immense attention of scientists and technologists owing to their fascinating fundamental and applied prospects. These are large density, neutron abundance, enhanced melting temperature and thermal stability which enhance their thermal performance. Herein, we report on the low temperature-enhanced thermoelectric performance of ThP through silicon substitution via ThSixP1-x (x = 0, 0.25, 0.5, 0.75, 1). For the density functional theory-based quantum computation analysis on the Si substitution-assisted properties of ThP, we utilize all-electron full-potential with linearized augmented plane wave. For the theoretical characterization of the compounds for the desired properties, we treat the exchange-correlation density functional within TB-mBJ approximation. The computed thermoelectric properties via Boltzmann theory as implemented in BoltzTrap computer code are Seebeck coefficient (S), electrical (σ) and thermal conductivity (k), power factor (PF) (S^2 σ), and figure of merit (ZT). The substitution of Si into ThP renders a considerable enhancement of thermoelectric and transport performance of the ThSixP1-x samples with enhanced σ, PF, and ZT of orders 3.0 × 1020 (Ω.s.cm)^(-1), 2.5 × 1012 Wm-1K-2s-1 and 1.6 at 50 K, respectively. To our knowledge, this is the highest low-temperature thermal efficiency achieved for the metallic thorium silicides. As such, the reported results hold great promise for fundamental prospects and technological interest such as thermoelectricity and fertile materials as nuclear fuel for clean nuclear energy technology.

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Density-functional Quantum Analysis of Thermodynamic Properties of ThSixP1-x Alloys for Interface Thermal Performance and Energy Applications

Bashir,

Irfan,

Azam

et al. 2023

Silicon

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A Theoretical Study of Pressure-Induced Effects on Phase Transition and Elastic Properties of AsTh Compound

Cited by 5 publications

References 31 publications

Structural and elastic properties, Vickers hardness and Debye temperature of (B1) BP: DFT study

Structural and elastic properties, Vickers hardness and Debye temperature of (B1) BP: DFT study

Low-temperature enhanced figure of merit of ThSi_xP_1-x and prospects for thermoelectric energy performance

Density-functional Quantum Analysis of Thermodynamic Properties of ThSixP1-x Alloys for Interface Thermal Performance and Energy Applications

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A Theoretical Study of Pressure-Induced Effects on Phase Transition and Elastic Properties of AsTh Compound

Cited by 5 publications

References 31 publications

Structural and elastic properties, Vickers hardness and Debye temperature of (B1) BP: DFT study

Structural and elastic properties, Vickers hardness and Debye temperature of (B1) BP: DFT study

Low-temperature enhanced figure of merit of ThSixP1-x and prospects for thermoelectric energy performance

Density-functional Quantum Analysis of Thermodynamic Properties of ThSixP1-x Alloys for Interface Thermal Performance and Energy Applications

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Product

Resources

About

Low-temperature enhanced figure of merit of ThSi_xP_1-x and prospects for thermoelectric energy performance