Structural and mechanical properties of Laves phases YCu2 and YZn2: First principles calculation analyzed with data mining approach

Saidi, F.; Benabadji, M.K.; Faraoun, H.I.; Aourag, H.

doi:10.1016/j.commatsci.2014.03.053

Cited by 31 publications

(4 citation statements)

References 25 publications

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“…Also, one can find that the orthorhombic CeCu 2 structure is energetically more stable than the hexagonal MgZn 2 structure at normal pressure. This can be supported by the polar intermetallic materials YCu 2 and YZn 2 , which have been investigated by Saidi et al [30] from the first-principles calculations. The reason is probably due to a difference of space filling in the two structural forms.…”

Section: Resultsmentioning

confidence: 96%

A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn₂and SrZn₂

Liu

et al. 2014

Philosophical Magazine

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Structural stability and electronic properties of polar intermetallic CaZn 2 and SrZn 2 in both CeCu 2 -type and MgZn 2 -type structures have been investigated using first-principles method. The calculated equilibrium lattice parameters agree closely with the available experimental and other theoretical results. In terms of formation enthalpy, it is discovered that the present compounds with CeCu 2 -type structure are energetically more stable than that with MgZn 2 -type. They are all mechanically stable according to the criteria of elastic stability. In particular, we have investigated the pressure effect on the compressive behaviour and structural stability of each compound. Subsequently, the bulk modulus, shear modulus, Young's modulus, theoretical hardness, Poisson's ratio and Debye temperature in the ground state can be estimated using Voigt-Reuss-Hill homogenization method. Mechanical anisotropy is characterized by the anisotropic factors and direction-dependent Young's modulus. Finally, the electronic structures are determined to reveal the bonding characteristics of considered phases.

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Section: Resultsmentioning

confidence: 96%

A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn₂and SrZn₂

Liu

et al. 2014

Philosophical Magazine

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“…The bulk modulus (B), shear modulus (G), Young's modulus (Y) and Poisson's ratio have at different temperatures been computed using the Voigt-Reuss-Hill method [22] and are plotted in Fig. 3.…”

Section: Resultsmentioning

confidence: 99%

“…The formulation for calculation of six independent SOECs and ten independent TOECs is thoroughly discussed in the literature [18]- [21]. The bulk modulus (B), shear modulus (G), Young's modulus (Y) and Poisson's ratio have been computed by Voigt-Reuss-Hill method [22] for hexagonal crystals. The ultrasonic velocities in longitudinal (V L ), quasi-shear (V S1 ) and shear (V S2 ) modes along unique axis (c-axis) at different angles of propagation, Debye average velocity (V D ) and Debye temperature (θ D ) can be calculated with the help of higher order elastic constants using the formulation discussed in literature [16], [18], [20], [21].…”

Section: Theorymentioning

confidence: 99%

Theoretical Approach to Investigate Temperature Dependent Ultrasonic and Thermophysical Properties of Ti-Zr-Hf Ternary Alloy

Singh¹,

Yadav²,

Singh³

et al. 2022

IJRASET

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In this study, we have computed temperature dependent ultrasonic and thermophysical properties of hcp medium entropy alloy Ti-Zr-Hf in temperature range of 0K-900K. Second order and third order elastic constants (SOECs and TOECs) have been calculated using lattice parameters using the Lennard-Jones potential model. With the help of SOECs and TOECs, the elastic parameters such as bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio have been computed. SOECs were also utilized to determine the ultrasonic velocities at different angle along unique axis. Further, thermophysical properties such as Debye temperature, Debye heat capacity, energy density in temperature range of 0K-900K and thermal conductivity in temperature range of 300K-900K have also been theoretically estimated. Additionally, the ultrasonic attenuation due to phononphonon interaction in both longitudinal and shear mode and thermoelastic mechanism have been computed for chosen alloy in the temperature range 300K-900K and attenuation due to the phonon-phonon interaction was found to be dominating over that due to thermoelastic mechanism

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“…34 Further logic and interpretation of data mining techniques discussed will be presented with the appropriate results. 35,36…”

Section: Datamining Techniquesmentioning

confidence: 99%

Correlations between Thermal Parameters and Glass Forming Abilities of Bulk Metallic Glasses Unveiled by Datamining

Saidi

Yahia²,

Zahran³

et al. 2022

ECS J. Solid State Sci. Technol.

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Datamining informatics techniques such as principal component analysis and partial least squares were applied to identify the composition characteristics of bulk metallic glasses with high glass forming abilities. It was pointed out that the reduced glass transition temperature Tg/Tl was comparatively the best indicator but no single indicator can reflect all the glass forming abilities of different alloy systems.

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Structural and mechanical properties of Laves phases YCu2 and YZn2: First principles calculation analyzed with data mining approach

Cited by 31 publications

References 25 publications

A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn₂and SrZn₂

A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn₂and SrZn₂

Theoretical Approach to Investigate Temperature Dependent Ultrasonic and Thermophysical Properties of Ti-Zr-Hf Ternary Alloy

Correlations between Thermal Parameters and Glass Forming Abilities of Bulk Metallic Glasses Unveiled by Datamining

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Structural and mechanical properties of Laves phases YCu2 and YZn2: First principles calculation analyzed with data mining approach

Cited by 31 publications

References 25 publications

A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn2and SrZn2

A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn2and SrZn2

Theoretical Approach to Investigate Temperature Dependent Ultrasonic and Thermophysical Properties of Ti-Zr-Hf Ternary Alloy

Correlations between Thermal Parameters and Glass Forming Abilities of Bulk Metallic Glasses Unveiled by Datamining

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A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn₂and SrZn₂

A first-principles study on structural stability and mechanical properties of polar intermetallic phases CaZn₂and SrZn₂