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L12 fazda Rh3La bileşiğinin ab inito çalışması

Year 2016, , 591 - 595, 02.09.2016
https://doi.org/10.16984/saufenbilder.44024

Abstract

Rh3La bileşiğinin yapısal, elastik, elektronik ve fonon özelliklerini yoğunluk fonksiyonel teorisi ile incelenmiştir. Bu bileşiğin hesaplanan örgü sabiti eldeki veri ile uyum içindedir. Rh3La bileşiği için L12 fazda ki elastik sabitleri (C11, C12 ve C44) enerji-strain metodu kullanılarak hesaplanmıştır. Bu elastik sabitleri mekanik kararlılık şartlarını karşılıyor ve Rh3La bileşiğinin sünekliği Pugh kriterleri tarafından doğrulanmıştır. L12-Rh3La bileşiğinin sunulan elektronik bant yapısı metalik karaktere sahip olduğunu göstermiştir. Bu bileşiği fonon özellikleri yoğunluk fonksiyonel pertürbasyon terorisi kullanılarak elde edilmiştir. Son olarak, sıcaklığa karşı sabit hacimde ısı sığası yarı-harmonik yaklaşımı kullanılarak hesaplandı ve tartışıldı.

References

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  • A. Laik, K. Bhanumurthy, G.B. Kale, “Correlation factors in -Zr(Al) phase”, J. Alloys Compd. 372(1-2), 176-179,2004.
  • R. Tewari, G.K. Dey, S. Banerjee, N. Prabhu, “Microstructural Evolution in Zr3Al-Based Alloys during Various Long-Time Annealing Treatments”, Metall. Mater. Trans. A, 37(1), 49–58, 2006.
  • 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.
  • M.Sundareswari and M.Rajagopalan,” Electronic topological transition and phase transition in rhodium and iridium based inter metallic compounds”,Physica B, 403(17), 2530–2541,2008.
  • P. Giannozzi,S. Baroni,N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, GL. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. De Gironcoli,S.Fabris, G. Fratesi,R. Gebauer,U. Gerstmann,C. Gougoussis,A. Kokalj,M. Lazzeri,L. Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto,C. Sbraccia,S. Scandolo,G. Sclauzero,A.P. Seitsonen, A. Smogunov,P.Umari,andR.M.Wentzcovitch,”Quantum Espresso: a modular and open-source software project for quantum simulations of materials”, Journal of Physics: Condensed Matter, 21(39), 395502-19, 2009.
  • P. Perdew, K. Burke, and M. Ernzerhof, “Generalized Gradient Approximation Made Simple”, Phys. Rev.Lett.,77(18), 3865-3868,1996.
  • D. Vanderbilt, “Soft self consistent pseudopotentials in a generalized eigenvalue formalism”, Phys. Rev.B, 41(11),7892-7895, 1990.
  • M. Methfessel and A.T. Paxton, “High-precision sampling for Brillouin-zone integration in metals” Phys. Rev. B,40(6),3616-3621,1989.
  • S.Baroni, P. Giannozzi, E.Isaev, “Density-Functional Perturbation Theory for Quasi-Harmonic Calculations”, Reviews in Mineralogy & Geochemistry, 71, 39-57, 2010.
  • F.D. Murnaghan, “The compressibility of media under extreme pressures”,Proc. Natl. Acad. Sci.,30(1),244-247,1944.
  • S.Q. Wang, H.Q. Ye,“First-principles study on elastic properties and phase stability of III–V compounds”, Phys. Stat. Sol., (b) 240(1),45-54,2003.
  • M. Born, K. Huang, “Dynamical Theory of Crystal Lattices”, American Journal of Physics, 23,454,1955.
  • J.E. Saal, S. Kirklin, M. Aykol, B. Meredig, C. Wolverton,”Materials design and discovery with high-throughput density functional theory: the open quantum materials database (OQMD)”, The Minerals, Metals & Materials Society,65(11), 1501-1509,2013.
  • 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.

Ab inito study of Rh3La compound in L12 phase

Year 2016, , 591 - 595, 02.09.2016
https://doi.org/10.16984/saufenbilder.44024

Abstract

The structural, elastic, electronic and phonon properties of Rh3La compound within density functional theory have been investigated. The calculated lattice constant for this compound is in good agreement with the available data. The elastic constants (C11, C12 and C44) in L12 phase for Rh3La compound are calculated using the energy-strain method. These calculated elastic constants satisfy the mechanical stability criterion and the ductility of Rh3La is predicted by Pugh’s criterion. The present electronic band structure calculations predict that the L12-Rh3La compound has metallic characters. Phonon properties of this compound have been obtained using the density-functional perturbation theory. Finally specific heat at constant volume versus temperature is calculated and discussed using the quasi harmonic approximation.  

References

  • E.M. Schulson, “The tensile and corrosion behavior of ordered Zr3Al-based alloys”, Journal of NuclearMaterials, 50 (2), 127-138, 1974.
  • A. Laik, K. Bhanumurthy, G.B. Kale, “Correlation factors in -Zr(Al) phase”, J. Alloys Compd. 372(1-2), 176-179,2004.
  • R. Tewari, G.K. Dey, S. Banerjee, N. Prabhu, “Microstructural Evolution in Zr3Al-Based Alloys during Various Long-Time Annealing Treatments”, Metall. Mater. Trans. A, 37(1), 49–58, 2006.
  • 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.
  • M.Sundareswari and M.Rajagopalan,” Electronic topological transition and phase transition in rhodium and iridium based inter metallic compounds”,Physica B, 403(17), 2530–2541,2008.
  • P. Giannozzi,S. Baroni,N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, GL. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. De Gironcoli,S.Fabris, G. Fratesi,R. Gebauer,U. Gerstmann,C. Gougoussis,A. Kokalj,M. Lazzeri,L. Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto,C. Sbraccia,S. Scandolo,G. Sclauzero,A.P. Seitsonen, A. Smogunov,P.Umari,andR.M.Wentzcovitch,”Quantum Espresso: a modular and open-source software project for quantum simulations of materials”, Journal of Physics: Condensed Matter, 21(39), 395502-19, 2009.
  • P. Perdew, K. Burke, and M. Ernzerhof, “Generalized Gradient Approximation Made Simple”, Phys. Rev.Lett.,77(18), 3865-3868,1996.
  • D. Vanderbilt, “Soft self consistent pseudopotentials in a generalized eigenvalue formalism”, Phys. Rev.B, 41(11),7892-7895, 1990.
  • M. Methfessel and A.T. Paxton, “High-precision sampling for Brillouin-zone integration in metals” Phys. Rev. B,40(6),3616-3621,1989.
  • S.Baroni, P. Giannozzi, E.Isaev, “Density-Functional Perturbation Theory for Quasi-Harmonic Calculations”, Reviews in Mineralogy & Geochemistry, 71, 39-57, 2010.
  • F.D. Murnaghan, “The compressibility of media under extreme pressures”,Proc. Natl. Acad. Sci.,30(1),244-247,1944.
  • S.Q. Wang, H.Q. Ye,“First-principles study on elastic properties and phase stability of III–V compounds”, Phys. Stat. Sol., (b) 240(1),45-54,2003.
  • M. Born, K. Huang, “Dynamical Theory of Crystal Lattices”, American Journal of Physics, 23,454,1955.
  • J.E. Saal, S. Kirklin, M. Aykol, B. Meredig, C. Wolverton,”Materials design and discovery with high-throughput density functional theory: the open quantum materials database (OQMD)”, The Minerals, Metals & Materials Society,65(11), 1501-1509,2013.
  • 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.
There are 15 citations in total.

Details

Journal Section Research Articles
Authors

Osman Örnek

Publication Date September 2, 2016
Submission Date July 11, 2016
Published in Issue Year 2016

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APA Örnek, O. (2016). Ab inito study of Rh3La compound in L12 phase. Sakarya University Journal of Science, 20(3), 591-595. https://doi.org/10.16984/saufenbilder.44024
AMA Örnek O. Ab inito study of Rh3La compound in L12 phase. SAUJS. November 2016;20(3):591-595. doi:10.16984/saufenbilder.44024
Chicago Örnek, Osman. “Ab Inito Study of Rh3La Compound in L12 Phase”. Sakarya University Journal of Science 20, no. 3 (November 2016): 591-95. https://doi.org/10.16984/saufenbilder.44024.
EndNote Örnek O (November 1, 2016) Ab inito study of Rh3La compound in L12 phase. Sakarya University Journal of Science 20 3 591–595.
IEEE O. Örnek, “Ab inito study of Rh3La compound in L12 phase”, SAUJS, vol. 20, no. 3, pp. 591–595, 2016, doi: 10.16984/saufenbilder.44024.
ISNAD Örnek, Osman. “Ab Inito Study of Rh3La Compound in L12 Phase”. Sakarya University Journal of Science 20/3 (November 2016), 591-595. https://doi.org/10.16984/saufenbilder.44024.
JAMA Örnek O. Ab inito study of Rh3La compound in L12 phase. SAUJS. 2016;20:591–595.
MLA Örnek, Osman. “Ab Inito Study of Rh3La Compound in L12 Phase”. Sakarya University Journal of Science, vol. 20, no. 3, 2016, pp. 591-5, doi:10.16984/saufenbilder.44024.
Vancouver Örnek O. Ab inito study of Rh3La compound in L12 phase. SAUJS. 2016;20(3):591-5.

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