B 2 Kristal Yapıdaki OsAl Bileşiğinin Yapısal, Elektronik, Elastik, Termodinamik ve Fonon Özelliklerinin İncelenmesi
OsAl bileşiğinin yapısal, elektronik, elastik, termodinamik ve fonon özelliklerinin teorik olarak incelenmesi,pseudopotential düzlemsel dalga yöntemiyle yoğunluk-fonksiyonel teoriye dayanan ab initio hesaplamaları yapılaraksunulmuştur. Değiş-tokuş korelasyon enerjisi için Genelleştirilmiş Gradyent Yaklaşımı seçildi. Örgü sabiti, bulkmodülü, ikinci dereceden elastik sabitler, elektronik band yapısı ve toplam durum yoğunlukları (DOS) gibi parametrelerhesaplandı. Yapılan hesaplamalar CsCl yapıdaki OsAl’nin bir metal olduğunu göstermektedir. Elastik sabitler, zor-zorlanma ilişkisinden türetilmiştir. Fonon dispersiyon eğrileri yoğunluk fonksiyonel pertürbasyon teorisinin ilk prensiplineer tepki yaklaşımı kullanılarak elde edildi.
The investigation of the structural, electronic, elastic, thermodynamic and phonon properties of OsAl in B 2 crystal structure
A theoretical study of structural, electronic, elastic, thermodynamic and phonon properties of OsAl compound is presented by performing ab initio calculations based on density-functional theory using pseudopotential plane wave method. The generalized-gradient approximation (GGA) is chosen for the exchange–correlation energy. The calculated structural parameters, such as the lattice constant, bulk modulus, second-order elastic constants, the electronic band structures and the related total density of states and charge density are presented. The calculations predict that OsAl is a metal in CsCl phase. The elastic constants were derived from the stress–strain relation. Phonon-dispersion curves were obtained using the first principles linear-response approach of the density functional perturbation theory.
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- Acharya, N., Fatima, B., Chouhan, S.S. ve Sanyal,
S.P., 2014. First Principles Study on
Structural, Electronic, Elastic and Thermal
Properties of OsAl and OsSi. Advenced
Materials Research, 1047, 71-77.
- Al, S. ve Arıkan, N., 2017. Kübik AlLiSi yapıdaki
XMnSb (X=Au ve Ir) bileşiklerinin yapısal,
mekanik ve dinamik özellikleri. BAUN Fen
Bilimleri Enstitüsü Dergisi, 19(3), 16-22.
- Al, S., Arıkan, N., Demir, S. ve İyigör A., 2018.
Lattice dynamic properties of Rh 2 XAl
(X=Fe and Y) alloys. Physica B:
Condensed Matter, 531, 16–20.
- Arıkan, N., Charifi, Z., Baaziz, H., Uğur, Ş.,
Ünver, H. ve Uğur, G., 2015. Electronic
structure, phase stability, and vibrational
properties
of
Ir-based
intermetallic
compound IrX (X=Al, Sc, and Ga). Journal
of Physics and Chemistry of Solids, 77,
126–132.
- Edshammar, L.E., 1965. The Crystal Structures of
Os 2 Al 3 and OsAl 2 . Acta Chemica
Scandinavica, 19, 871-874.
- Giannozzi. P., Baroni, S., Bonini, N., Calandra,
M., Car, R., Cavazzoni, C., Ceresoli, D.,
Chiarotti, G.L., Cococcioni, M., Dabo, I.,
Corso, A.D., de Gironcoli, S., Fabris, S.,
Fratesi, G., Gebauer, R., Gerstmann, U.,
Gougoussis, C., Kokalj, A., Lazzeri, M.,
Martin-Samos, L., Marzari, N., Mauri, F.,
Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S.,
Sclauzero, G., Seitsonen, A.P., Smogunov,
A., Umari, P. ve Wentzcovitch, R.M.J.,
2009. QUANTUM ESPRESSO: a modular
and open-source software project for
quantum simulations of materials. Journal
of Physics: Condensed Matter, 21(39),
395502.
- Hein, R.A., Cox, J.E., Blaugher,, R.D. ve Waterstrat, R.M., 1969. Superconducting behavior of A15 compounds. Solid State Communications, 7, 381-384.
- Katrych, S.O., Petyukh, V.M., Bondar, A.A. ve Steurer, W., 2007. Physicochemical materials research. Powder Metallurgy and Metal Ceramics, 46, 357-364.
- Methfessel, M. ve Paxton, A.T., 1989. High-precision sampling for Brillouin-zone integration in metals. Physical Review B, 40, 3616.
- Murnaghan, F.D., 1944. The Compressibility of Media under Extreme Pressures. Proceedings of the National Academy of Sciences of USA, 30(9), 244-247.
- Perdev, J.P., Burke, K. ve Ernzerhof, M., 1996. Generalized Gradient Approximation Made Simple. Physical Review Letters, 77, 3865.
- Petit, A.T., ve Dulong, P.L., 1819. Recherches sur quelques points importants de la Théorie de la Chaleur. Annales de Chimie et de Physique, 10, 395-413.
- Pugh, S.F., 1954. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philosophical Magazine, 45, 823-843.
- Rapp, O., Invarsson, J. ve Claeson, T., 1974. Search for superconductivity in Laves phase compounds. Physical Letters A, 50, 159-160.
- Spokas, J.J. Sowers, C.H. Van Ostenburg, D.O. ve Hoeve, H.G., 1970. Nuclear Magnetic Resonance in Cubic Equiatomic Group-VIII Aluminides. Physical Review B, 1, 2523-2531.
- Vanderbilt, D.,1990. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Physical Review B, 41, R7892.
- Xing, W., Chen, X-Q., Li, D., Li, Y., Fu, C.L., Meschel, S.V. ve Ding, X., 2012. First-principles studies of structural stabilities and enthalpies of formation of refractory intermetallics: TM and TM3 (T=Ti, Zr, Hf; M=Ru, Rh, Pd, Os, Ir, Pt). Intermetallics, 28, 16-24.