Rh3Sc bileşiğinin dinamik, mekanik ve termal özelliklerinin ab-initio çalışması
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.
Ab-initio study of dynamic, mechanical and thermal properties of Rh3Sc compound
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.
___
- C. N. Satterfield, Heterogeneous Catalysis
in Industrial Practice, Malabar, FL: Krieger
Publishing Company,1996
- M. Sundareswari and M. Rajagopalan, “Band
structure and high pressure study of Rh3Sc,
Rh3Y and Rh3La,” Eur. Phys. J. B, cilt 49, no.1,
pp. 67–75, 2006.
- A. I. Popoola and S. S. Oluyamo, “Physıcal
Propertıes Of Some Noble Metal Compounds
From Paw-Dft Calculatıons,” Journal of Science
and Technology, cilt 34, no. 3, pp. 47-54,2014.
- 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, cilt 7, no. 3, pp. 1223-1229, 2014.
- P. Perdew, K. Burke, and M. Ernzerhof,
“Generalized Gradient Approximation Made
Simple,”Phys. Rev.Lett., cilt 77, no.18, pp. 3865-
3868,1996.
- D. Vanderbilt, “Soft self consistent
pseudopotentials in a generalized eigenvalue
formalism,” Phys. Rev.B, cilt41, no. 11, pp. 7892-
7895,1990.
- M. Methfessel and A.T. Paxton, “High-precision
sampling for Brillouin-zone integration in
metals,”Phys. Rev. B, cilt 40, no. 6, pp. 3616-
3621,1989.
- S. Baroni, P. Giannozzi, and A. Testa, “Green'sFunction
Approach to Linear Response in Solids,”
Phys. Rev. Lett., cilt 58, no.18, pp. 186-1864,
1987.
- S. Baroni, S. de Gironcoli, A. Dal Corso, and P.
Giannozzi, “Phonons and related crystal
properties from density-functional perturbation
theory,” Rev. Mod. Phys., cilt 73, pp. 515-
562,2001.
- 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, .
- F.D. Murnaghan, “The compressibility
ofmediaunder extreme pressures,” Proc. Natl.
Aca Sci., cilt 30, no.1, pp. 244-247,1944.
- M. Born, K. Huang, Dynamical Theory of
Crystal Lattices, Oxford:At the Clarendon press,
1954.
- 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, cilt 30, no. 24,pp.1650169-1650179,2016.
- N. Arıkan, “The first-principles study on Zr3Al and
Sc3Al in L12 structure,” Journal of Physics and
Chemistry of Solids, cilt 74, pp. 794-798, 2013.
- O. Örnek,“Ab İnito Study Of Rh3La Compound in
L12 Phase,” Sakarya Üniversitesi Fen Bilimleri
Enstitüsü Dergisi, cilt 20, no. 3, pp. 591-
595,2016.
- N. Arıkan, O. Örnek, Ş. Uğur and G. Uğur,
“Structural, elastic, electronic, phonon and
thermal properties of Ir3Ta and Rh3Ta alloys,”
Philosophical Magazine Letters, cilt 95, no. 7, pp.
392–400, 2015.
- A. T. Petit and P. L. Dulong, “Recherches sur
quelques points importants de la Théorie de la
Chaleur,” Ann. Chim. Phys., cilt 10, pp. 395-413
,18.