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Theoretical investigation of the structural, electronic, elastic and thermodynamic properties of Ti2RuSn reverse-Heusler alloy in XA structure

Year 2022, Volume: 12 Issue: 3, 1496 - 1505, 01.09.2022
https://doi.org/10.21597/jist.1098744

Abstract

Structural, magnetic, electronic and elastic properties of the ternary Ti2RuSn alloy in reverseHeusler (XA) structure were investigated using density functional theory and generalized grandyent
approach. It was seen that the calculated optimized lattice constant, total magnetic moment and electronic band structure were compatible with the available data in the literature. From the spin polarized band calculation, it was predicted that the Ti2RuSn alloy has a band gap of 0.405 eV in the spin-down orientation, while it shows metallic properties in the spin-up orientation and therefore has a semi-metallic ferromagnetic nature. The results of the second order elastic constants were found to meet the Born mechanical stability criteria for this alloy and to be mechanically stable. In addition, it was determined that this alloy, which has a B/G ratio of 3.23 according to Pugh criteria, has a ductile nature due to its greater than 1.75 limit and exhibits anisotropic behavior due to its anisotropy factor (A) of 2.88. It can be said that the investigated alloy is a promising candidate for spin electronics applications.

References

  • Al S., Arikan N., Demir S. and Iyigör A., 2018. ''LatticeDynamic Properties of Rh2XAl (X= Fe and Y) Alloys'', Physica B: Condensed Matter, 531, pp. 16-20,
  • Arıkan N., İyigör A., Candan A., Uğur Ş., Charifi Z., Baaziz H., Uğur G., 2014. Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study J. Mater. Sci. 49 4180–90
  • Bannikov V.V., Shein I.R., Ivanovskii A.L., 2007. Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3. Physica status solidi (RRL) Rapid Res. Lett., 1 (3), pp. 89-91
  • Born M., Huang K., 1954. Dynamical Theory of Crystal Lattices, Clarendon, Oxford.
  • Corso A.D., 2016. Elastic constants of beryllium: a first-principles investigation, J. Phys: Condens. Matter 28, 075401
  • Gaillac R., Pullumbi P., Coudert FX., 2016. ELATE: an open-source online application for analysis and visualization of elastic tensors. J. Phys.:Condens. Matter 28, 275201, http://progs.coudert.name/elate.
  • Gao Y., Guo C., Li C., Cui S., Du Z., 2009. Thermodynamic modeling of the Ru–Ti system, Journal of Alloys and Compounds 479, 148-151.
  • Garrity K.F., et al. 2014. Pseudopotentials for high-throughput DFT calculations, Comput. Mater. Sci., 81, pp. 446-452
  • Giannozzi P. et al., 2009. Quantum Espresso: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter, 21 (39), p. 395502
  • Giannozzi P., De Gironcoli S., Pavone P., Baroni S., 1991. Ab initio calculation of phonon dispersions in semiconductors. Phys. Rev. B 43 7231, 1991.
  • Hartlet F.R., 1991. Chemistry of the Platinum Group Metals. Recent Developments 1st Edition - August 30.
  • Hohenberg P., Kohn W., 1964. Inhomogeneous Electron Gas, Phys. Rev., 136 (3B), pp. B864-B871
  • Jahnatek M., Levy O., Hart G.L.W., Nelson L.J., Chepulskii R.V., Xue J., Curtarolo S., 2011. Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations, Physical Review B, 84, 214110-214118.
  • Jain E., Pagare G., Chouhan S.S., Sanyal S.P., 2014. Electronic structure, phase stability and elastic properties of ruthenium based four intermetallic compounds:Ab-initio study, volüme 54.
  • Kohn W., Sham L.J., 1965. Self-consistent equations including exchange and correlation effects, Phys. Rev., 140 (4A), pp. A1133-A1138
  • Methfessel M., Paxton A., 1989, High-precision sampling for Brillouin-zone integration in metals, Phys. Rev. B, 40 (6), p. 3616
  • Örnek O., 2017. B2 fazda intermetalik RuTi alaşımının elektronik, elastik ve fonon özelliklerinin incelenmesi. Dicle Üniversitesi Mühendislik Fakültesi Mühendislik Dergisi cilt:8, sayı:4, 845-851
  • Örnek O., İyigör A., Meriç A.S., et al. 2021. First-Principle Investigations of (Ti1 – xVx)2FeGa Аlloys. A Study on Structural, Мagnetic, Еlectronic, and Еlastic Рroperties. Russ. J. Phys. Chem. 95, 2592–2599
  • 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), DOI: 10.17341/gazimmfd.322160
  • Panizza M., Martinez-Huitle C.A., 2013. Role of electrode materials for the anodic oxidation of a real landfill leachate – Comparison between Ti–Ru–Sn ternary oxide, PbO2 and boron-doped diamond anode. Chemosphere Volume 90, Issue 4, Pages 1455-1460
  • Perdew J.P., Burke K., Ernzerhof M., 1996. Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 77 (18), pp. 3865-3868
  • Petit PLDAT, 1819. Recherches sur quelques points importants de la Théorie de la Chaleur, Annales de Chimie et de Physique 10395–413.
  • Pugh S.F., 1954. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 45:367, 823-843, DOI: 10.1080/14786440808520496
  • Srivastava G.P., 1990. The physics of phonons. Adam Hilger: Bristol,
  • Taşkın F., Atiş M., Canko O., Kervan S., Kervan N., 2017. Half-metallicity in the inverse Heusler Ti2RuSn alloy: A first-principles prediction, Journal of Magnetism and Magnetic Materials 426, 473–478
  • Urtekin L., 2015. Experimental investigation of process parameters for WEDM of Ti-6Al-4V/TiN composites. Science and Engineering of Composite Materials, 22 (6), 685-692.
  • Wei X.P.,, Deng J.B., Mao G.Y., Chu S.B.,, Hu X.R., 2012. Half-metallic properties for the Ti2YZ (Y = Fe, Co, Ni, Z = Al, Ga, In) Heusler alloys: A first-principles study, Intermetallics Volume 29, Pages 86-91

XA yapıdaki Ti2RuSn ters-Heusler alaşımının yapısal, elektronik, elastik ve termodinamik özelliklerinin teorik olarak incelenmesi

Year 2022, Volume: 12 Issue: 3, 1496 - 1505, 01.09.2022
https://doi.org/10.21597/jist.1098744

Abstract

Ters-Heusler (XA) yapıdaki üçlü Ti2RuSn alaşımının bazı yapısal özellikleri, manyetikliği, elektronik yapısı ve ayrıca elastisitesi DFT olarak bilinen yoğunluk fonksiyonel teorisi içerisinde yer alan genelleştirilmiş grandyent kabulleri kullanılarak incelenmiştir. Hesaplanan optimize edilmiş örgü sabitinin, toplam manyetik momentin ve elektronik bant yapısının literatürde yer alan mevcut verilerle uyumlu olduğu
görüldü. Spin polarize bant hesaplamasından, Ti2RuSn alaşımı spin-aşağı yöneliminde 0.405 eV'luk bir yasak enerji aralığına sahipken, spin-yukarı yöneliminde metalik özellik göstermekte olduğu ve bundan dolayı yarı metalik ferromanyetik bir doğaya sahip olduğu tahmin edildi. İkinci dereceden elastik sabitlerinin sonuçlarının, bu alaşım için Born mekanik kararlılık kriterlerini karşıladığı ve mekanik olarak kararlı olduğu anlaşıldı. Ayrıca, Pugh kriterlerine göre B/G oranı 3.23 olan bu alaşımın 1.75 sınırından büyük olması nedeniyle sünek bir doğaya sahip olduğu ve anizotropi faktörü (A) 2.88 olması nedeniyle anizotropik davranış gösterdiği tespit edildi. İncelenen bu alaşımın spin elektroniği uygulamaları için umut verici bir aday olduğu söylenebilir.

References

  • Al S., Arikan N., Demir S. and Iyigör A., 2018. ''LatticeDynamic Properties of Rh2XAl (X= Fe and Y) Alloys'', Physica B: Condensed Matter, 531, pp. 16-20,
  • Arıkan N., İyigör A., Candan A., Uğur Ş., Charifi Z., Baaziz H., Uğur G., 2014. Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study J. Mater. Sci. 49 4180–90
  • Bannikov V.V., Shein I.R., Ivanovskii A.L., 2007. Electronic structure, chemical bonding and elastic properties of the first thorium-containing nitride perovskite TaThN3. Physica status solidi (RRL) Rapid Res. Lett., 1 (3), pp. 89-91
  • Born M., Huang K., 1954. Dynamical Theory of Crystal Lattices, Clarendon, Oxford.
  • Corso A.D., 2016. Elastic constants of beryllium: a first-principles investigation, J. Phys: Condens. Matter 28, 075401
  • Gaillac R., Pullumbi P., Coudert FX., 2016. ELATE: an open-source online application for analysis and visualization of elastic tensors. J. Phys.:Condens. Matter 28, 275201, http://progs.coudert.name/elate.
  • Gao Y., Guo C., Li C., Cui S., Du Z., 2009. Thermodynamic modeling of the Ru–Ti system, Journal of Alloys and Compounds 479, 148-151.
  • Garrity K.F., et al. 2014. Pseudopotentials for high-throughput DFT calculations, Comput. Mater. Sci., 81, pp. 446-452
  • Giannozzi P. et al., 2009. Quantum Espresso: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter, 21 (39), p. 395502
  • Giannozzi P., De Gironcoli S., Pavone P., Baroni S., 1991. Ab initio calculation of phonon dispersions in semiconductors. Phys. Rev. B 43 7231, 1991.
  • Hartlet F.R., 1991. Chemistry of the Platinum Group Metals. Recent Developments 1st Edition - August 30.
  • Hohenberg P., Kohn W., 1964. Inhomogeneous Electron Gas, Phys. Rev., 136 (3B), pp. B864-B871
  • Jahnatek M., Levy O., Hart G.L.W., Nelson L.J., Chepulskii R.V., Xue J., Curtarolo S., 2011. Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations, Physical Review B, 84, 214110-214118.
  • Jain E., Pagare G., Chouhan S.S., Sanyal S.P., 2014. Electronic structure, phase stability and elastic properties of ruthenium based four intermetallic compounds:Ab-initio study, volüme 54.
  • Kohn W., Sham L.J., 1965. Self-consistent equations including exchange and correlation effects, Phys. Rev., 140 (4A), pp. A1133-A1138
  • Methfessel M., Paxton A., 1989, High-precision sampling for Brillouin-zone integration in metals, Phys. Rev. B, 40 (6), p. 3616
  • Örnek O., 2017. B2 fazda intermetalik RuTi alaşımının elektronik, elastik ve fonon özelliklerinin incelenmesi. Dicle Üniversitesi Mühendislik Fakültesi Mühendislik Dergisi cilt:8, sayı:4, 845-851
  • Örnek O., İyigör A., Meriç A.S., et al. 2021. First-Principle Investigations of (Ti1 – xVx)2FeGa Аlloys. A Study on Structural, Мagnetic, Еlectronic, and Еlastic Рroperties. Russ. J. Phys. Chem. 95, 2592–2599
  • 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), DOI: 10.17341/gazimmfd.322160
  • Panizza M., Martinez-Huitle C.A., 2013. Role of electrode materials for the anodic oxidation of a real landfill leachate – Comparison between Ti–Ru–Sn ternary oxide, PbO2 and boron-doped diamond anode. Chemosphere Volume 90, Issue 4, Pages 1455-1460
  • Perdew J.P., Burke K., Ernzerhof M., 1996. Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 77 (18), pp. 3865-3868
  • Petit PLDAT, 1819. Recherches sur quelques points importants de la Théorie de la Chaleur, Annales de Chimie et de Physique 10395–413.
  • Pugh S.F., 1954. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 45:367, 823-843, DOI: 10.1080/14786440808520496
  • Srivastava G.P., 1990. The physics of phonons. Adam Hilger: Bristol,
  • Taşkın F., Atiş M., Canko O., Kervan S., Kervan N., 2017. Half-metallicity in the inverse Heusler Ti2RuSn alloy: A first-principles prediction, Journal of Magnetism and Magnetic Materials 426, 473–478
  • Urtekin L., 2015. Experimental investigation of process parameters for WEDM of Ti-6Al-4V/TiN composites. Science and Engineering of Composite Materials, 22 (6), 685-692.
  • Wei X.P.,, Deng J.B., Mao G.Y., Chu S.B.,, Hu X.R., 2012. Half-metallic properties for the Ti2YZ (Y = Fe, Co, Ni, Z = Al, Ga, In) Heusler alloys: A first-principles study, Intermetallics Volume 29, Pages 86-91
There are 27 citations in total.

Details

Primary Language Turkish
Subjects Metrology, Applied and Industrial Physics
Journal Section Fizik / Physics
Authors

Erol Albayrak 0000-0001-9161-9068

Early Pub Date August 26, 2022
Publication Date September 1, 2022
Submission Date April 5, 2022
Acceptance Date July 22, 2022
Published in Issue Year 2022 Volume: 12 Issue: 3

Cite

APA Albayrak, E. (2022). XA yapıdaki Ti2RuSn ters-Heusler alaşımının yapısal, elektronik, elastik ve termodinamik özelliklerinin teorik olarak incelenmesi. Journal of the Institute of Science and Technology, 12(3), 1496-1505. https://doi.org/10.21597/jist.1098744
AMA Albayrak E. XA yapıdaki Ti2RuSn ters-Heusler alaşımının yapısal, elektronik, elastik ve termodinamik özelliklerinin teorik olarak incelenmesi. J. Inst. Sci. and Tech. September 2022;12(3):1496-1505. doi:10.21597/jist.1098744
Chicago Albayrak, Erol. “XA yapıdaki Ti2RuSn Ters-Heusler alaşımının yapısal, Elektronik, Elastik Ve Termodinamik özelliklerinin Teorik Olarak Incelenmesi”. Journal of the Institute of Science and Technology 12, no. 3 (September 2022): 1496-1505. https://doi.org/10.21597/jist.1098744.
EndNote Albayrak E (September 1, 2022) XA yapıdaki Ti2RuSn ters-Heusler alaşımının yapısal, elektronik, elastik ve termodinamik özelliklerinin teorik olarak incelenmesi. Journal of the Institute of Science and Technology 12 3 1496–1505.
IEEE E. Albayrak, “XA yapıdaki Ti2RuSn ters-Heusler alaşımının yapısal, elektronik, elastik ve termodinamik özelliklerinin teorik olarak incelenmesi”, J. Inst. Sci. and Tech., vol. 12, no. 3, pp. 1496–1505, 2022, doi: 10.21597/jist.1098744.
ISNAD Albayrak, Erol. “XA yapıdaki Ti2RuSn Ters-Heusler alaşımının yapısal, Elektronik, Elastik Ve Termodinamik özelliklerinin Teorik Olarak Incelenmesi”. Journal of the Institute of Science and Technology 12/3 (September 2022), 1496-1505. https://doi.org/10.21597/jist.1098744.
JAMA Albayrak E. XA yapıdaki Ti2RuSn ters-Heusler alaşımının yapısal, elektronik, elastik ve termodinamik özelliklerinin teorik olarak incelenmesi. J. Inst. Sci. and Tech. 2022;12:1496–1505.
MLA Albayrak, Erol. “XA yapıdaki Ti2RuSn Ters-Heusler alaşımının yapısal, Elektronik, Elastik Ve Termodinamik özelliklerinin Teorik Olarak Incelenmesi”. Journal of the Institute of Science and Technology, vol. 12, no. 3, 2022, pp. 1496-05, doi:10.21597/jist.1098744.
Vancouver Albayrak E. XA yapıdaki Ti2RuSn ters-Heusler alaşımının yapısal, elektronik, elastik ve termodinamik özelliklerinin teorik olarak incelenmesi. J. Inst. Sci. and Tech. 2022;12(3):1496-505.