Ti3Al Yapısal ve Elastik Özelliklerinin Teorik Araştırılması

Yıl 2018, Cilt: 4 Sayı: 1, 46 - 49, 29.04.2018

Tahsin Özer Muhammet Karataşlı Süleyman Çabuk

Öz

Ti₃Al
bileşiğinin yapısal ve elastik özellikleri genelleştirilmiş gradiyent yaklaşımı
(GGA) kullanılarak yoğunluk fonksiyoneli teorisi (DFT) dayalı ab initio
metoduyla incelendi. Ti₃Al bileşiğinin bağımsız elastik sabitleri
hesaplandı ve sonuçlar Ti₃Al bileşiğinin mekanik olarak kararlı
olduğunu gösterdi. Ti₃Al bileşiğinin örgü sabiti, elastik sabitler,
hacim ve kayma modülü, Young modülü ve Poisson oranı gibi bazı polikristal
büyüklükler hesaplanan elastik sabitlerden türetilmiştir.  Elde edilen sonuçlar mevcut deneysel ve
teorik sonuçlarla karşılaştırıldı.

Anahtar Kelimeler

Elastik sabit, Yoğunluk fonksiyoneli teorisi, Ti3Al

A Theoretical Study on Structural and Elastic Properties of Ti3Al

Öz

The
structural and elastic properties of Ti₃Al compound were
investigated using the generalized gradient approximation (GGA) with ab initio
method based on density functional theory (DFT). The independent elastic
constantsof Ti₃Al compound were calculated and the results show that
Ti₃Al compound is mechanically stable. Some polycrystalline
quantities such as the lattice constant, elastic constants, bulk and shear
modulus, Young’s modulus, and Poisson’s ratio of Ti₃Al compound were
derived from calculatedelastic constants. The obtained results were compared
with the existing experimental and other theoretical data.

Anahtar Kelimeler

Elastic constant, Density functional theory, Ti3Al

Kaynakça

• [1] Shirai, Y., Yamaguchi,M.,Studies of vacancies and dislocations in TiAl by positron annihilation. Mater. Sci. Eng. A, 1992, 152, 173-181.
• [2] Kim, Y. W.,Intermetallic alloys based on gamma titanium aluminide. JOM., 1989, 41(7), 24-30.
• [3] Brossmann, U., Würschum, R., Badura, K., Schaefer, H.E., Thermal formation of vacancies in TiAl. Phys. Rev. B, 1994, 49, 6457.
• [4] Zhang, C., Huang, S., LI, R., Shen, J., Chen, N., Effects on Mechanical Properties of Refractory Metal Doped Ti3Al Alloy.International Journal of Modern Physics B 2013.27(26), 1350147.
• [5] Chu, F., Thoma, D.J., He, Y., Maloy, S.A., Mitchell, T.E., Resonant Ultrasound Spectroscopy: Elastic Properties of Some Intermetallic Compounds. 1996 TMS Meeting Cincinatti, Ohio, October 6-10, 1996.
• [6] Tian, T., Wang, X.F., Li, W., Ab initio calculations on Elastic Properties in L12 structure Al3X and X3Al-type(X=transition or main group metal) intermetallic compounds. Solid State Communications, 2013, 156, 69-75.
• [7] Soufen, C.A., Campos, M.C., Pintao, C.A.F., Imaizumi, M., Study of Elastic Properties of Ti3Al Intermetallic Compound Using the ab Inıtio Calculation. Materials Science Forum, 2015, 805, 690-693.
• [8] P. Giannozzi et al., J. Phys.:Condens. Matter, 2009, 21 395502.
• [9] [cited 2017 29 June]; Available from: http://www.quantum-espresso.org
• [10] Perdew, J.P., Burke, K., Emzerhof, M. , Generalized Gradient Approximation Made Simple. Physical Review Letters, 1996, 77/18, 3865-3868.
• [11] Golesorkhtabar, R., Pavonea, P., Spitaler, J., Puschnig, P., Draxl, C., ElaStic: A tool for calculating second-order elastic constants from first principles.Computer Physics Communications, 2013, 184, 1861–1873.
• [12] Beckstein, O., Klepeis,J. E., Hart, G. L. W. and Pankratov, O., First-principles elastic constants and electronic structure of a-Pt2Si and PtSi.Physical Review B, 2001, 63, 134112.
• [13] Tomanek, D., Stability and elastic properties of hydrogen loaded Ti-xAAl. alloys:An ab initio study. Physical review. B, Condensed matter, 1995. DOI: 10.1103/PhysRevB.51.9569
• [14] Ersen, M., Ti3Al ve Y3Al Bileşiklerinin Elektronik Yapisinin ve Titreşim Özelliklerinin Yoğunluk Fonksiyonel Teorisi ile İncelenmesi. Ahi Evran Üniversitesi Fen Bilimleri EnstitüsüYüksek Lisans Tezi, 2012.
• [15] Razumovskiy, V.I., Isaev, E.I., Ruban, A.V., Korzhavyi, P.A., Ab initio calculations of elastic properties of Pt–Sc alloys. Intermetallics, 2008, 16, 8, 982-986.