Elastic constants and thermophysical properties of CuPd: First-principles study
DOI:
https://doi.org/10.31349/RevMexFis.71.020501Keywords:
Copper-palladium; mechanical properties; thermal properties; high temperature; high-pressureAbstract
Based on density functional theory, the structural parameters, elastic moduli and thermophysical properties of Copper-palladium CuPd inter-metallic compound at various temperatures and under high pressures have been studied using first-principles calculations. The pseudopotential-plane wave method within the generalized gradient approximation approach have been utilized to perform the calculations presented in this paper. The material being considered is a pure substance of solid CuPd, arranged in the body centered cubic fashion. The calculated lattice constant is found to be around 3.001 Å, which is in good agreement with the experimental one of 2.96 Å reported in the literature. The elastic stiffness constants are found to increase monotonically and almost linearly with raising pressure. The mechanical stability under compression and the hardness of CuPd are predicted using the elastic constants. Moreover, the isothermal bulk modulus, the constant volume heat capacity, the Debye temperature and the entropy are studied in the pressure range from 0 to 12 GPa and at temperatures ranging from 0 up to 600 K. At room temperature and zero-pressure, the constant volume heat capacity and the entropy are found to be 45.65 and 53.94 J/mol.K, respectively.
References
E. Jain, G. Pagare, S.S. Chouhan and S.P. Sanyal, Structural, electronic, elastic and thermal properties of some transition metal CuX (X=Sc and Pd) intermetallics: A FP-LAPW study, Comput. Mater. Sci. 83 (2014) 64, https://doi.org/10.1016/j.commatsci.2013.10.045
A. Benmakhlouf, A. Benmakhlouf, O. Allaoui, and S. Daoud, Theoretical study of elastic and thermodynamic properties of CuSc intermetallic compound under high pressure, Chinese J. Phys. 57 (2019) 179, https://doi.org/10.1016/j.cjph.2018.11.017
N. Bouarissa, K. Kassali, Mechanical properties and elastic constants of zinc-blende Ga1-xInxN alloys, Phys. Stat. Sol. (b) 228 (2001) 663, https://doi.org/10.1002/1521-3951(200112), Erratum Phys. Stat. Sol. (b) 231 (2002) 294
N. Bouarissa, Elastic constants and acoustical phonon properties of GaAsxSb1-x, Mater. Chem. Phys. 100 (2006) 41, https://doi.org/10.1016/j.matchemphys.2005.12.004
N. Bioud, K. Kassali, N. Bouarissa, Thermodynamic properties of compressed CuX (X=Cl, Br) compounds: Ab initio study, J. Electron. Mater. 46 (2017) 2521, https://doi.org/10.1007/s11664-017-5335-x
S. Daoud, N. Bouarissa, N. Bioud, P. K. Saini, Hightemperature and high-pressure thermophysical properties of AlP semiconducting material: A systematic ab initio study, Chem. Phys. 525 (2019) 110399, https://doi.org/10.1016/j.chemphys.2019.110399
C. C. Rinzler, A. Allanore, A thermodynamic basis for the electronic properties of molten semiconductors: the role of electronic entropy, Philos. Mag. 97 (2017) 561, https://doi.org/10.1080/14786435.2016.1269968
S. Saib, N. Bouarissa, P. Rodríguez-Hernández, A. Muñoz, Structural and dielectric properties of AlN under pressure, Physica B 403 (2008) 4059, https://doi.org/10.1016/j.physb.2008.08.007
A. Mujica, A. Rubio, A. Muñoz, R. J. Needs, High pressure phases of group-IV, III-V, and II-VI compounds, Rev. Mod. Phys. 75 (2003) 863, https://doi.org/10.1103/RevModPhys.75.863
N. Bouarissa, Electron and positron energy levels and deformation potentials in group-III nitrides, Phys. Status Solidi B 231 (2002) 391, https://doi.org/10.1002/1521-3951(200206)231
K. Kassali, N. Bouarissa, Composition and temperature dependence of electron band structure in ZnSe1-xSx, Mater. Chem. Phys. 76 (2002) 255, https://doi.org/10.1016/S0254-0584(01)00546-6
K. Daviau, K. K. M. Lee, High-pressure, high-temperature behavior of silicon carbide: A review, Crystals 8 (2018) 217, https://doi.org/10.3390/cryst8050217
S. Daoud, N. Bouarissa, Structural and thermodynamic properties of cubic sphalerite aluminum nitride under hydrostatic compression, Comput. Condens. Matter 19 (2019) e00359, https://doi.org/10.1016/j.cocom. 2018.e00359.
N. Bouarissa, Pressure dependence of optoelectronic properties of GaN in the zinc-blende structure, Mater. Chem. Phys. 73 (2002) 51, https://doi.org/10.1016/S0254-0584(01)00347-9
F. J. Manjón, D. Errandonea, Pressure-induced structural phase transitions in materials and earth sciences, Phys. Status Solidi B 246 (2009) 9, https://doi.org/10.1002/pssb.200844238
N. Bouarissa, Phonons and related crystal properties in indium phosphide under pressure, Physica B 406 (2011) 2583, https://doi.org/10.1016/j.physb.2011.03.073
M. A. Baranov, Spherical symmetry of electron shells of atoms and crystal stability, Elektron. Fiz.-Tekh. Zh. 1 (2006) 34
Y. Fu, X. Peng, C. Feng, Y. Zhao, Z. Wang, MD simulation of growth of Pd on Cu (111) and Cu on Pd (111) substrates, Appl. Surf. Sci. 356 (2015) 651. https://doi.org/10.1016/j.apsusc.2015.08.012
E. Jain, G. Pagare, S. S. Chouhan, S. P. Sanyal, Corrigendum to Structural, electronic, elastic and thermal properties of some transition metal CuX (X = Sc and Pd) intermetallics: A FP-LAPW study [Comput. Mater. Sci. 83 (2014) 64] Comput. Mater. Sci. 118 (2016) 365. https://doi.org/10.1016/j.commatsci.2016.03.003
E. Jain, G. Pagare, S. Dubey, S. P. Sanyal, Phonon and thermodynamical properties of CuSc: A DFT study, AIP Conference Proceedings 1953 (2018) 110033. https://doi.org/10.1063/1.5033058
R. P. Elliott, Constitution of Binary Alloys, 1-2 (McGraw-hill Book Company, New-York, St. Louis, San Fracisco, Toronto, London, Sydney, 1979)
https://www.thebalance.com/ electrical-conductivity-in-metals-2340117 (written by Terence Bell, updated January 22, 2019)
P. Hohenberg, W. Kohn, Inhomogeneous electron gas, Phys. Rev. 136 (1964) B864, https://doi.org/10.1103/PhysRev.136.B864
W. Kohn, L. J. Sham, Self-consistent equations including exchange and correlation effects. Phys Rev B 140 (1965) A1133, https://doi.org/10.1103/PhysRev.140.A1133
M. D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, First-principles simulation: ideas, illustrations and the CASTEP code, J. Phys. 14 (2002) 2717, https://doi.org/10.1088/0953-8984/14/11/301
J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77 (1996) 3865, https://doi.org/10.1103/PhysRevLett.77.3865
D. Vanderbilt, Soft self-consistent pseudopotentials in generalized eigenvalue formalism, Phys. Rev. B 41 (1990) 7892, https://doi.org/10.1103/PhysRevB.41.7892
H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13 (1976) 5188, https://doi.org/10.1103/PhysRevB.13.5188
A. Otero-de-la-Roza, V. Luaña, Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation, Comput. Phys. Commun. 182 (2011) 2232, https://doi.org/10.1016/j.cpc.2011.05.009
F.D. Murnaghan, The compressibility of media under extreme pressures, Proc. Natl. Acad. Sci. USA. 30 (1944) 244, https://doi.org/10.1073/pnas.30.9.244
S. Daoud, N. Bioud, N. Lebga, L. Belagraa, R. Mezouar, Pressure effect on structural, elastic and electronic properties of (B3) BSb compound, Indian J. Phys, 87 (2013) 355, https://doi.org/10.1007/s12648-012-0231-y
N. R. Rathod, S.K. Gupta, P.K. Jha, First-principles structural, electronic and vibrational properties of zinc-blende zirconium carbide, Solid State Commun. 169 (2013) 32, https://doi.org/10.1016/j.ssc.2013.06.011
D. Varshney, G. Joshi, M. Varshney, S. Shriya, Solid State Sci, 12 (2010) 864, https://doi.org/10.1016/j. solidstatesciences.2010.02.003
N. Bioud, X-W. Sun, S. Daoud, T. Song, R. Khenata, S. Bin Omran, High-temperature and high-pressure physical properties of CuI with zinc-blende phase by a systematic ab initio investigation, Optik 155 (2018) 17, https://doi.org/10.1016/j.ijleo.2017.11.006
S. Daoud, N. Bioud, L. Belagraa, N. Lebga, Elastic, optoelectronic and thermal properties of (B3) BP, J. Nano- Electron. Phys., 5 (2013) 04061
S. Özdemir Kart, A. Erbay, H. Kılıc¸ , T. Cagin, M. Tomak, Molecular dynamics study of Cu-Pd ordered alloys, Journal of Achievements in Materials and Manufacturing Engineering, 31 (2008) 41
Md. Zahidur Rahaman, Md. Lokman Ali, Md. Atikur Rahman, Pressure dependent mechanical and thermodynamic properties of newly discovered cubic Na2He, Chinese J. Phys. 56 (2018) 231, https://doi.org/10.1016/j.cjph.2017.12.024
S. Daoud, N. Bioud, N. Lebga, Elastic and thermophysical properties of BAs under high pressure and temperature, Chinese J. Phys. 57 (2019) 165, https://doi.org/10.1016/j.cjph.2018.11.018
Manal M. Abdus Salam, Theoretical study of CaO, CaS and CaSe via first-principles calculations, Results in Physics 10 (2018) 934, https://doi.org/10.1016/j.rinp.2018.07.042
H. Algarni, A. Gueddim, N. Bouarissa, M. A. Khan, H. Ziani, Res. Phys. 15 (2019) 102694, https://doi.org/10.1016/j.rinp.2019.102694
B. Ghebouli, M. Fatmi, M.A. Ghebouli, H. Choutri, L. Louail, T. Chihi, A. Bouhemadou, S. Bin-Omran, Theoretical study of the structural, elastic, electronic and optical properties of XCaF3 (X = K and Rb), Solid State Sci. 43 (2015) 9, https://doi.org/10.1016/j.solidstatesciences.2015.03.009
Y. Linghu, X. Wu, R. Wang, W. Li, Q. Liu, The Phase Stability, Ductility and Hardness of MoN and NbN: First-Principles Study, J. Electron. Mater. 46 (2017) 1914, https://doi.org/10.1007/s11664-016-5258-y
S.U. Rehman, F.K. Butt, F. Hayat, B. Ul Haq, Z. Tariq, F. Aleem, C. Li, An insight into a novel cubic phase SnSe for prospective applications in optoelectronics and clean energy devices, J. Alloys Compd. 733 (2018) 22, https://doi.org/10.1016/j.jallcom.2017.10.192
H. Algarni, O. A. Al-Hagan, N. Bouarissa, M. A. Khan, T. F. Alhuwaymel, Dependence on pressure of the elastic parameters and microhardness of InSb, Infrared Phys. Technol. 86 (2017) 176, https://doi.org/10.1016/j.infrared.2017.09.012
K. Boubendira, H. Meradji, S. Ghemid, F. El Haj Hassan, Theoretical prediction of the structural, electronic, and thermal properties of Al1-xBxAs ternary alloys, Mater. Sci. Semicond. Process. 16 (2013) 2063, https://doi.org/10.1016/j.mssp.2013.07.022
S. Daoud, N. Bioud, P. K. Saini, Finite temperature thermophysical properties of MgCu intermetallic compound from quasi-harmonic Debye model, J. Magnes. Alloys, 7 (2019) 335, https://doi.org/10.1016/j.jma.2019.01.006
S. Daoud, N. Bioud, N. Bouarissa, Structural phase transition, elastic and thermal properties of boron arsenide: Pressure-induced effects, Mater. Sci. Semicond. Process. 31 (2015) 124, https://doi.org/10.1016/j.mssp.2014.11.024
K.W. Böer, U.W. Pohl, Semiconductor Physics, Springer International Publishing AG, Switzerland, 2018
N. Lebga, S. Daoud, X-W Sun, N. Bioud, A. Latreche, Mechanical and thermophysical properties of cubic rock-salt AlN under high pressure, J. Electron Mater., 47, (2018) 3430, https://doi.org/10.1007/s11664-018-6169-x
S. Amari, S. Daoud, Structural phase transition, elastic constants and thermodynamic properties of TmAs: An ab-initio study, Comput. Condens. Matter, 33 (2022) e00764. https://doi.org/10.1016/j.cocom.2022.e00764
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