Thermodynamic Properties of Compressed CuX (X = Cl, Br) Compounds: Ab Initio Study

Bioud, Nadhira; Kassali, K.; Bouarissa, N.

doi:10.1007/s11664-017-5335-x

Cited by 35 publications

(17 citation statements)

References 27 publications

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“…At low temperature and P = 0, one can observe that the entropy increases very quickly with rising the temperature T and hence the behavior of S as a function of temperature becomes more like a sublinear behavior. It can be noted that similar qualitative behavior has been reported for C V and S versus temperature for CuX (X = Cl, Br) copper halides . At zero‐pressure and T = 300 K, our obtained value of C V for MgCa is around 47.31 J mol −1 K −1 , while that of S it is around 66.06 J mol −1 K −1 .…”

Section: Resultssupporting

confidence: 86%

“…It can be noted that similar qualitative behavior has been reported for C V and S versus temperature for CuX (X ¼ Cl, Br) copper halides. [29] At zero-pressure and T ¼ 300 K, our obtained value of C V for MgCa is around 47.31 J mol À1 K À1 , while that of S it is around 66.06 J mol À1 K À1 .…”

Section: Sound Velocity and Debye Temperature Of The Aggregate Materialsmentioning

confidence: 63%

“…To obtain the pressure and temperature dependence of the specific heat capacity C V and the entropy S of MgCa, the quasi-harmonic Debye model approximation is applied through the GIBBS code; [28] the different relationships used here are detailed elsewhere. [29] 3. Results and Discussion…”

Section: Methods Of Calculationmentioning

confidence: 99%

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High‐Pressure Effect on Elastic Constants and Their Related Properties of MgCa Intermetallic Compound

Daoud

Bouarissa

Benmakhlouf

et al. 2020

Physica Status Solidi (b)

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Structural parameters, elastic constants, and their related properties of MgCa with a cubic CsCl‐type structure under high pressure up to 16 GPa are investigated using the pseudopotential plane‐wave approach in the framework of the density functional theory as implemented in the CASTEP code. The results indicate that MgCa possesses a brittle nature below 1.4 GPa and begins to be prone to ductility when the pressure goes beyond this value. The tetragonal shear parameter is found to vanish at around 7 GPa. The analyses of the anisotropy factors show that MgCa is highly anisotropic. The magnitude of the anisotropy increases monotonically with applied pressure. The single crystal azimuthal anisotropy for longitudinal and transverse waves is determined. The variation of the longitudinal and shear‐wave velocities with the direction of propagation is estimated at 0 and 16 GPa pressure. The Cauchy condition is found to be strongly violated, reflecting the important contribution from the noncentral many‐body forces in the crystal. In addition, the specific heat capacity CV and the entropy S at elevated temperatures up to 600 K are studied. At zero‐pressure and T = 300 K, our calculation yields values of CV ≈ 47.31 J mol−1 K−1 and S ≈ 66.06 J mol−1 K−1.

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Section: Resultssupporting

confidence: 86%

Section: Sound Velocity and Debye Temperature Of The Aggregate Materialsmentioning

confidence: 63%

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High‐Pressure Effect on Elastic Constants and Their Related Properties of MgCa Intermetallic Compound

Daoud

Bouarissa

Benmakhlouf

et al. 2020

Physica Status Solidi (b)

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“…In this respect the heat capacity at constant volume C V has been calculated using the relation, This suggests that at high temperatures, the thermal energy excites all phonon modes and the anharmonic effects on C V are highly reduced. Qualitatively, a similar behavior was reported for C V as a function of T for InN [50], CdSe and CdTe [51] and CuX (X = Cl, Br) [52] binary semiconductor compounds.…”

Section: Thermodynamic Propertiessupporting

confidence: 80%

Structural phase stability, elastic parameters and thermal properties of YN from first-principles calculation

Gueddim

Bouarissa

Gacem

et al. 2018

Chinese Journal of Physics

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HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L'archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d'enseignement et de recherche français ou étrangers, des laboratoires publics ou privés.

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“…To analyze the result, we compared with other copper alloys, such as CuBr (301 K) and CuCl (376 K) [44].…”

Section: 𝐴 =mentioning

confidence: 99%

DFT Analysis of Mechanical and Dynamic Properties of CuBe

Durukan

Çiftçi

2022

Gazi University Journal of Science

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Thermodynamic Properties of Compressed CuX (X = Cl, Br) Compounds: Ab Initio Study

Cited by 35 publications

References 27 publications

High‐Pressure Effect on Elastic Constants and Their Related Properties of MgCa Intermetallic Compound

High‐Pressure Effect on Elastic Constants and Their Related Properties of MgCa Intermetallic Compound

Structural phase stability, elastic parameters and thermal properties of YN from first-principles calculation

DFT Analysis of Mechanical and Dynamic Properties of CuBe

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