BibTex RIS Cite

L12 yapıdaki Co3Al ve Co3Ta alaşımlarının mekanik ve dinamik özellikleri

Year 2017, Volume: 32 Issue: 2, 0 - 0, 13.06.2017

Osman Örnek Ahmet İyigör Nihat Arıkan

https://doi.org/10.17341/gazimmfd.322160
Cited By: 3

Abstract

Değişik-tokuş korelasyon potansiyel metoduyla, genelleştirilmiş eğim yaklaşımı içinde yoğunluk fonksiyoneline dayalı pseudopotansiyel düzlem dalga yöntemi uygulanarak, L12 fazında intermetallik Co3Al ve Co3Taalaşımlarının yapısal, elektronik, elastik ve titreşim özellikleri araştırılmıştır. Denge durumundaki örgü sabitleri, hacim modülü ve hacim modülünün basınca göre türevleri L12 yapıda hesaplandı ve eldeki verilerle karşılaştırıldı. Elastik sabitlerinin nümerik ilk prensip hesaplamaları,  Co3Al ve Co3Ta alaşımları için C11, C12 ve C44 hesaplandı. Co3Al ve Co3Ta alaşımlarının elektronik bant yapısı, toplam ve kısmi durum yoğunlukları, toplam manyetik momentleri hesaplandı. Fonon dispersiyon eğrileri ve onlara karşılık gelen toplam ve parçalı durum yoğunlukları ilk kez yoğunluk fonksiyonel pertürbasyon teorisi çerçevesinde lineer-tepki yaklaşımı kullanılarak elde edildi. Son olarak sıcaklığa karşı sabit hacimde ısı sığası yarı-harmonik yaklaşım kullanılarak hesaplandı ve tartışıldı.

Keywords

intermetalik DFT mekanik özellikler dinamik özellikler

References

  • Sato, J., Omori, T., Oikawa, K., Ohnuma, I., Kainuma, R. ve Ishida, K., “Cobalt-base high-temperature alloys”, Science, Cilt 312, No 5770, 90-91, 2006.
  • Chen, M. ve Wang, C., Y., “First-principle investigation of 3d transition metal elements in γ'-Co3(Al,W)”, Journal of Applied Physics, Cilt 107, No 9, 093705-093705-5, 2010.
  • Wangand, Y. J. ve Wang, C. Y., “A comparison of the ideal strength between L12 Co3(Al,W) and Ni3Al under tension and shear from first-principles calculations”, Applied Physics Letters, Cilt 94, No 26, 261909-3, 2009.
  • Miura, S., Ohkuboand, K. ve Mohri, T., “Mechanical Properties of Co-Based L12 Intermetallic Compound Co3(Al,W)”, Materials Transactions, Cilt 48, No 9, 2403-2408, 2007.
  • Beltran, A., M., “Cobalt-base alloys”, Superalloys, Cilt, Editör: Sims, C.T., Stoloff, N.S., Hagel, W.C., Wiley, NY, U.S.A., 135-214, 1987.
  • Xu, W.W., Han J.J., Wang, Z.W., Wang, C.P., Wen, Y.H., Liua, X.J. ve Zhu, Z.Z., “Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations”, Intermetallics, Cilt 32, 303-311, 2013.
  • Bagade, S.H., Gholki, V.M. ve Wankar, P.D., “Theoretical Investigations of Elastic Constants and Ultrasonic Wave Propagation in Co3-X (X=Mo,Nb,Ta) Alloys”, International journal of Science and Research, 493-496, 2015.
  • He, X., Kong, L.T. ve Liu, B.X., “Stability of the Metastable Phases in the Co–Ta System Studied by ab initio and Thermodynamic Calculations Together with Ion-Beam-Mixing Experiment”, Journal of the Physical Society of Japan, Cilt 74, No 9, 2501-2505, 2005
  • Zhang, C.H., Huang, S.H., Shen, J.S. ve Chen, N.X., “Atomistic modeling of Co–Al compounds”, Journal of Materials Research, Cilt 28, No 19, 2720-2727, 2013.
  • Portnoi, V.K., Tret’yakov, K.V. ve Fadeeva, V.I., “Structural Transformations during the Mechanochemical Synthesis and Heating of Co-Al Alloys”, Inorganic Materials, Cilt 40, No 9, 937-944, 2004.
  • Vailhé, C. ve Farkas, D., “Shear faults and dislocation core structures in B2 CoAl”, Journal of Materials Research, Cilt 12, No 10, 2559-2570, 1997.
  • Dong, W.P., Kim, H.K., Ko, S.W., Lee, B.M. ve Lee, B.J., “Atomistic modeling of pure Co and Co–Al system”, Calphad, Cilt 38, 7-16, 2012.
  • Gupta, K.P., “The Co-Nb-Ta (Cobalt-Niobium-Tantalum) system”, Journal of Phase Equilibria, Cilt 24, No 2, 190-193, 2003.
  • Dragsdorfand, R.D. ve Forgeng, W.D., “The Intermetallic Phases in the Cobalt-Tantalum System”, Acta Crystallographica, Cilt 15, 531-536, 1962.
  • Omori, T., Oikawa, K., Sato, J., Ohnuma, I., Kattner, U.R., Kainuma, R. ve Ishida, K., “Partition behavior of alloying elements and phase transformation temperatures in Co–Al–W-base quaternary systems”, Intermetallics, Cilt 32, 274-283, 2013.
  • Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Dal Corso, A., 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., “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials”, Journal of Physics: Condensed Matter, Cilt 21, No 39, 395502-19, 2009.
  • Perdew, P., Burke, K. ve Ernzerhof, M., “Generalized Gradient Approximation Made Simple”, Physical Review Letters, Cilt 77, 3865-3868, 1996.
  • Methfessel, M. ve Paxton, A.T., “High-precision sampling for Brillouin-zone integration in metals”, Physical Review B, Cilt 40, 3616-3621, 1989.
  • Baroni, S., Giannozzi, P. ve Testa, A., “Green’s-function approach to linear response in solids”, Physical Review Letters, Cilt 58, No 18, 1861-1864, 1987.
  • Baroni, S., De Gironcoli, S., Dal Corso, A. ve Giannozzi, P., “Phonons and related crystal properties from density-functional perturbation theory”, Reviews of Modern Physics, Cilt 73, 515-562, 2001.
  • Baroni, S., Giannozzi, P. ve Isaev, E., “Density-Functional Perturbation Theory for Quasi-Harmonic Calculations”, Reviews in Mineralogy & Geochemistry, Cilt 71, 39-57, 2010.
  • Wang, S.Q. ve Ye, H.Q., “First-principles study on elastic properties and phase stability of III–V compounds”, Physica Status Solidi (B), Cilt 240, No 1, 45–54, 2003.
  • Arıkan, N., İyigor, A., Candan, A., Uğur, Ş., Charifi, Z., Baaziz, H., Uğur, G., “Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X = Ir, Pd, Pt and Rh): An ab initio study”, Computational Materials Science, Cilt 79, 703-709, 2013.
  • Uğur, Ş., İyigör, A., Charifi, Z., Baaziz, H. and Ellialtıoğlu, M.R., “Structural, electronic and vibrational properties of ordered intermetallic alloys CoZ (Z = Al, Be, Sc and Zr) from first-principles total-energy calculations”, Philosophical Magazine, Cilt 93, No 24, 3260-3277, 2013.
  • Murnaghan, F. D., “The compressibility of media under extreme pressures”, Proceeding of the Naional Academy of Sciences, 50, 244-247, 1944.
  • Born, M. ve Huang, K., Dynamical Theory of Crystal Lattice, İngiltere: Clarendon Press, Oxford, 1940.
  • Pugh, S. F., “XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals”, Philosophical Magazine: Series, Cilt 7, No 45, 823-843, 1954.
  • Haines, J., Leger, J. M. ve Bocquillon, G., “Synthesis and Design of Superhard materials”, Annual Review of Materials Research, Cilt 31, 1-23, 2001.
  • Petit, A. T. ve Dulong, P. L., “Recherches sur quelques points importants de la Théorie de la Chaleur”, Annales de Chimie et de Physique, Cilt 10, 395-413, 1819.

Year 2017, Volume: 32 Issue: 2, 0 - 0, 13.06.2017

Osman Örnek Ahmet İyigör Nihat Arıkan

https://doi.org/10.17341/gazimmfd.322160
Cited By: 3

Abstract

References

  • Sato, J., Omori, T., Oikawa, K., Ohnuma, I., Kainuma, R. ve Ishida, K., “Cobalt-base high-temperature alloys”, Science, Cilt 312, No 5770, 90-91, 2006.
  • Chen, M. ve Wang, C., Y., “First-principle investigation of 3d transition metal elements in γ'-Co3(Al,W)”, Journal of Applied Physics, Cilt 107, No 9, 093705-093705-5, 2010.
  • Wangand, Y. J. ve Wang, C. Y., “A comparison of the ideal strength between L12 Co3(Al,W) and Ni3Al under tension and shear from first-principles calculations”, Applied Physics Letters, Cilt 94, No 26, 261909-3, 2009.
  • Miura, S., Ohkuboand, K. ve Mohri, T., “Mechanical Properties of Co-Based L12 Intermetallic Compound Co3(Al,W)”, Materials Transactions, Cilt 48, No 9, 2403-2408, 2007.
  • Beltran, A., M., “Cobalt-base alloys”, Superalloys, Cilt, Editör: Sims, C.T., Stoloff, N.S., Hagel, W.C., Wiley, NY, U.S.A., 135-214, 1987.
  • Xu, W.W., Han J.J., Wang, Z.W., Wang, C.P., Wen, Y.H., Liua, X.J. ve Zhu, Z.Z., “Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations”, Intermetallics, Cilt 32, 303-311, 2013.
  • Bagade, S.H., Gholki, V.M. ve Wankar, P.D., “Theoretical Investigations of Elastic Constants and Ultrasonic Wave Propagation in Co3-X (X=Mo,Nb,Ta) Alloys”, International journal of Science and Research, 493-496, 2015.
  • He, X., Kong, L.T. ve Liu, B.X., “Stability of the Metastable Phases in the Co–Ta System Studied by ab initio and Thermodynamic Calculations Together with Ion-Beam-Mixing Experiment”, Journal of the Physical Society of Japan, Cilt 74, No 9, 2501-2505, 2005
  • Zhang, C.H., Huang, S.H., Shen, J.S. ve Chen, N.X., “Atomistic modeling of Co–Al compounds”, Journal of Materials Research, Cilt 28, No 19, 2720-2727, 2013.
  • Portnoi, V.K., Tret’yakov, K.V. ve Fadeeva, V.I., “Structural Transformations during the Mechanochemical Synthesis and Heating of Co-Al Alloys”, Inorganic Materials, Cilt 40, No 9, 937-944, 2004.
  • Vailhé, C. ve Farkas, D., “Shear faults and dislocation core structures in B2 CoAl”, Journal of Materials Research, Cilt 12, No 10, 2559-2570, 1997.
  • Dong, W.P., Kim, H.K., Ko, S.W., Lee, B.M. ve Lee, B.J., “Atomistic modeling of pure Co and Co–Al system”, Calphad, Cilt 38, 7-16, 2012.
  • Gupta, K.P., “The Co-Nb-Ta (Cobalt-Niobium-Tantalum) system”, Journal of Phase Equilibria, Cilt 24, No 2, 190-193, 2003.
  • Dragsdorfand, R.D. ve Forgeng, W.D., “The Intermetallic Phases in the Cobalt-Tantalum System”, Acta Crystallographica, Cilt 15, 531-536, 1962.
  • Omori, T., Oikawa, K., Sato, J., Ohnuma, I., Kattner, U.R., Kainuma, R. ve Ishida, K., “Partition behavior of alloying elements and phase transformation temperatures in Co–Al–W-base quaternary systems”, Intermetallics, Cilt 32, 274-283, 2013.
  • Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Dal Corso, A., 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., “QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials”, Journal of Physics: Condensed Matter, Cilt 21, No 39, 395502-19, 2009.
  • Perdew, P., Burke, K. ve Ernzerhof, M., “Generalized Gradient Approximation Made Simple”, Physical Review Letters, Cilt 77, 3865-3868, 1996.
  • Methfessel, M. ve Paxton, A.T., “High-precision sampling for Brillouin-zone integration in metals”, Physical Review B, Cilt 40, 3616-3621, 1989.
  • Baroni, S., Giannozzi, P. ve Testa, A., “Green’s-function approach to linear response in solids”, Physical Review Letters, Cilt 58, No 18, 1861-1864, 1987.
  • Baroni, S., De Gironcoli, S., Dal Corso, A. ve Giannozzi, P., “Phonons and related crystal properties from density-functional perturbation theory”, Reviews of Modern Physics, Cilt 73, 515-562, 2001.
  • Baroni, S., Giannozzi, P. ve Isaev, E., “Density-Functional Perturbation Theory for Quasi-Harmonic Calculations”, Reviews in Mineralogy & Geochemistry, Cilt 71, 39-57, 2010.
  • Wang, S.Q. ve Ye, H.Q., “First-principles study on elastic properties and phase stability of III–V compounds”, Physica Status Solidi (B), Cilt 240, No 1, 45–54, 2003.
  • Arıkan, N., İyigor, A., Candan, A., Uğur, Ş., Charifi, Z., Baaziz, H., Uğur, G., “Structural, elastic, electronic and phonon properties of scandium-based compounds ScX3 (X = Ir, Pd, Pt and Rh): An ab initio study”, Computational Materials Science, Cilt 79, 703-709, 2013.
  • Uğur, Ş., İyigör, A., Charifi, Z., Baaziz, H. and Ellialtıoğlu, M.R., “Structural, electronic and vibrational properties of ordered intermetallic alloys CoZ (Z = Al, Be, Sc and Zr) from first-principles total-energy calculations”, Philosophical Magazine, Cilt 93, No 24, 3260-3277, 2013.
  • Murnaghan, F. D., “The compressibility of media under extreme pressures”, Proceeding of the Naional Academy of Sciences, 50, 244-247, 1944.
  • Born, M. ve Huang, K., Dynamical Theory of Crystal Lattice, İngiltere: Clarendon Press, Oxford, 1940.
  • Pugh, S. F., “XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals”, Philosophical Magazine: Series, Cilt 7, No 45, 823-843, 1954.
  • Haines, J., Leger, J. M. ve Bocquillon, G., “Synthesis and Design of Superhard materials”, Annual Review of Materials Research, Cilt 31, 1-23, 2001.
  • Petit, A. T. ve Dulong, P. L., “Recherches sur quelques points importants de la Théorie de la Chaleur”, Annales de Chimie et de Physique, Cilt 10, 395-413, 1819.
There are 29 citations in total.

Details

Journal Section Makaleler
Authors

Osman Örnek

Ahmet İyigör

Nihat Arıkan

Publication Date June 13, 2017
Submission Date March 3, 2016
Published in Issue Year 2017 Volume: 32 Issue: 2

Cite

APA Örnek, O., İyigör, A., & Arıkan, N. (2017). L12 yapıdaki Co3Al ve Co3Ta alaşımlarının mekanik ve dinamik özellikleri. Gazi Üniversitesi Mühendislik Mimarlık Fakültesi Dergisi, 32(2). https://doi.org/10.17341/gazimmfd.322160
AMA Örnek O, İyigör A, Arıkan N. L12 yapıdaki Co3Al ve Co3Ta alaşımlarının mekanik ve dinamik özellikleri. GUMMFD. June 2017;32(2). doi:10.17341/gazimmfd.322160
Chicago Örnek, Osman, Ahmet İyigör, and Nihat Arıkan. “L12 yapıdaki Co3Al Ve Co3Ta alaşımlarının Mekanik Ve Dinamik özellikleri”. Gazi Üniversitesi Mühendislik Mimarlık Fakültesi Dergisi 32, no. 2 (June 2017). https://doi.org/10.17341/gazimmfd.322160.
EndNote Örnek O, İyigör A, Arıkan N (June 1, 2017) L12 yapıdaki Co3Al ve Co3Ta alaşımlarının mekanik ve dinamik özellikleri. Gazi Üniversitesi Mühendislik Mimarlık Fakültesi Dergisi 32 2
IEEE O. Örnek, A. İyigör, and N. Arıkan, “L12 yapıdaki Co3Al ve Co3Ta alaşımlarının mekanik ve dinamik özellikleri”, GUMMFD, vol. 32, no. 2, 2017, doi: 10.17341/gazimmfd.322160.
ISNAD Örnek, Osman et al. “L12 yapıdaki Co3Al Ve Co3Ta alaşımlarının Mekanik Ve Dinamik özellikleri”. Gazi Üniversitesi Mühendislik Mimarlık Fakültesi Dergisi 32/2 (June 2017). https://doi.org/10.17341/gazimmfd.322160.
JAMA Örnek O, İyigör A, Arıkan N. L12 yapıdaki Co3Al ve Co3Ta alaşımlarının mekanik ve dinamik özellikleri. GUMMFD. 2017;32. doi:10.17341/gazimmfd.322160.
MLA Örnek, Osman et al. “L12 yapıdaki Co3Al Ve Co3Ta alaşımlarının Mekanik Ve Dinamik özellikleri”. Gazi Üniversitesi Mühendislik Mimarlık Fakültesi Dergisi, vol. 32, no. 2, 2017, doi:10.17341/gazimmfd.322160.
Vancouver Örnek O, İyigör A, Arıkan N. L12 yapıdaki Co3Al ve Co3Ta alaşımlarının mekanik ve dinamik özellikleri. GUMMFD. 2017;32(2).

Cited By

Examination of The Ni2ZnAl Alloy by First Principles Method
Konya Journal of Engineering Sciences
https://doi.org/10.36306/konjes.1171749
Theoretical investigation of the structural, electronic, elastic and thermodynamic properties of Ti2RuSn reverse-Heusler alloy in XA structure
Journal of the Institute of Science and Technology
https://doi.org/10.21597/jist.1098744
Ru2FeGa Heusler alaşımının yapısal, elektronik, elastik ve fonon özelliklerinin ilk prensip çalışması
SAÜ Fen Bilimleri Enstitüsü Dergisi
Abdullah Candan
https://doi.org/10.16984/saufenbilder.324124