Ab-initio study of dynamic, mechanical and thermal properties of Rh3Sc compound

Year 2017, , 511 - 515, 01.06.2017

Osman Örnek

https://doi.org/10.16984/saufenbilder.280188

Abstract

The structural, electronic, mechanical and
dynamic properties of Rh₃Sc compound in the L1₂ phase
have been investigated. The calculated lattice constants, bulk modulus and
elastic constants for this compound are in good agreement with the available
theoretical and experimental data. The elastic constants (C₁₁,
C₁₂ and C₄₄) in L1₂ phase for
Rh₃Sc compound are calculated using the energy-strain method. These
calculated elastic constants satisfy the mechanical stability criterion of Rh₃Sc
is predicted. The electronic structure and phonon frequency curves of Rh₃Sc
are obtained and analyzed. The high-frequency region of Rh₃Sc is
mainly due to the vibrations of Sc atoms. The specific heat capacity at
constant volume and different temperature is calculated, and this aspect is
discussed using quasi-harmonic approximation.

Keywords

DFT, ab inito, band structure, phonon, phonon

Rh3Sc bileşiğinin dinamik, mekanik ve termal özelliklerinin ab-initio çalışması

Abstract

Rh3Sc bileşiğinin L1₂ fazındaki yapısal,
elektronik, mekanik ve dinamik özellikleri araştırılmıştır. Bu bileşik için
hesaplanan örgü sabitleri, Bulk modülü ve elastik sabitler mevcut teorik ve
deneysel verilerle iyi bir şekilde uyumludur. L1₂ fazda incelenen Rh₃Sc
bileşiğinin elastik sabitleri (C₁₁, C₁₂ ve C₄₄)
enerji-strain metodu kullanılarak hesaplandı. Rh3Sc’nin hesaplanan elastik
sabitleri mekanik kararlılık şartlarını karşılamaktadır. Rh₃Sc'nin
elektronik yapısı ve fonon özellikleri hesaplanmış ve analiz edilmiştir. Rh₃Sc'nin
yüksek frekans bölgesi, esas olarak Sc atomlarının titreşimlerinden
kaynaklanmaktadır. Farklı sıcaklık ve sabit hacimde ısı sığası quasi-harmonik
yaklaşım kullanılarak hesaplandı ve bu çerçevede tartışıldı.

Keywords

DFT, ab inito, bant yapısı, fonon

References

• [1] Satterfield, C.N., Heterogeneous Catalysis in Industrial Practice, 2nd ed. Krieger, Malabar, 1996.
• [2] M. Sundareswari and M. Rajagopalan “Band structure and high pressure study of Rh3Sc, Rh3Y and Rh3La”, Eur. Phys. J. B, 49(1) 67–75, 2006.
• [3] A. I. Popoola and S. S. Oluyamo,” Physıcal Propertıes Of Some Noble Metal Compounds From Paw-Dft Calculatıons”, Journal of Science and Technology, 34(3),47-54,2014.
• [4] P. Munieswaran, S. Seenithurai, R. K. Pandyan, S. V. Kumar. M. Mahendran,” A First Principles Study on the Adsorption of CO Molecule on Rh4 and Rh3X clusters”, International Journal of Chem Tech Research, 7 (3), 1223-1229.
• [5] P. Perdew, K. Burke, and M. Ernzerhof, “Generalized Gradient Approximation Made Simple”, Phys. Rev.Lett.,77(18), 3865-3868,1996.
• [6] D. Vanderbilt, “Soft self consistent pseudopotentials in a generalized eigenvalue formalism”, Phys. Rev.B, 41(11),7892-7895, 1990.
• [7] M. Methfessel and A.T. Paxton, “High-precision sampling for Brillouin-zone integration in metals”, Phys. Rev. B, 40(6), 3616-3621,1989.
• [8] S. Baroni, P. Giannozzi, and A. Testa, “Green's-Function Approach to Linear Response in Solids”,Phys. Rev. Lett.,58(18), 186-1864, 1987.
• [9] S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi,” Phonons and related crystal properties from density-functional perturbation theory”,Rev. Mod. Phys., 73, 515-562,2001.
• [10] S. Baroni, A. dal Corso, S. de Gironcoli, P. Giannozzi, C. Cavazzoni, G. Ballabio, S. Scandolo, G. Chiarotti, P. Focher, A. Pasquarello, K. Laasonen, A. Trave, R. Car, N. Marzari, A. Kokalj, < http://www.quantum-espresso.org>.
• [11] F.D. Murnaghan, “The compressibility of media under extreme pressures”,Proc. Natl. Aca Sci.,30(1),244-247,1944.
• [12] M. Born, K. Huang, “Dynamical Theory of Crystal Lattices, Clarendon”,The International series monographs on physics, Oxford,1954.
• [13] O. Örnek and N. Arıkan, “Structural, electronic, elastic, thermodynamic and phononproperties of LaX (X = Cd, Hg and Zn) compounds in the B2 phase”, International Journal of Modern Physics B. 30(24), 1650169-1650179,2016.
• [14] N. Arıkan, “The first-principles study on Zr3Al and Sc3Al in L12 structure” Journal of Physics and Chemistry of Solids, 74, 794–798, 2013.
• [15] O. Örnek,” Ab İnito Study Of Rh3la Compound İn L12 Phase”,Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 20(3),591-595,2016.
• [16] N. Arıkan, O. Örnek, Ş. Uğur and G. Uğur, “Structural, elastic, electronic, phonon and thermal properties of Ir3Ta and Rh3Ta alloys”, Philosophical Magazine Letters, 95 (7) 392–400, 2015.
• [17] A. T. Petit and P. L. Dulong, “Recherches sur quelques points importants de la Théorie de la Chaleur”, Ann. Chim. Phys.,10, 395-413 ,1819.