Structural, Thermal, and Electronic Investigation of ZrCo1-xNixBi (x=0, 0.25, 0.75, and 1) Half-Heusler Alloys

  • Mahmoud Al-Elaimi Department of Basic Sciences, Preparatory Year Deanship, University of Ha’il, Ha’il, Saudi Arabia https://orcid.org/0000-0001-6985-1012
Keywords: ZrCoBi, First principles, Half-Heusler compounds, Electronic structure, Ni/Co Substitution

Abstract

This article presents the theoretical evaluation of the structural, mechanical, thermal and electrical properties of half-Heusler  (ZrCo1-xNixBi  = 0, 0.25, 0.75 and 1) alloys in the framework of density functional theory (DFT) that is implemented in WIEN2k code. Equilibrium lattice parameters are found agree with previous literature. Several calculated mechanical properties are revealed that all studied alloys are mechanically stable. According to the critical values for B/G, Ni-doped ZrCoBi alloys are ductile, whereas ZrCoBi and ZrNiBi are brittle. The band structure and density of states of the present compounds show that ZrCoBi has a semiconducting nature, while Ni-doped ZrCoBi has a half-metallic nature. The structural reforms, brought to ZrCoBi as the Ni-dopant concentration increases at the site of Co-atom, showed an increase in its metallicity, conductivity and ductility, and a decrease in its rigidity, stiffness, minimum thermal conductivity, melting and Debye temperatures. According to the results obtained,  ( ZrCo1-xNixBi = 0, 0.25, 0.75 and 1) alloys could have potential thermal and electronic applications.

Downloads

Download data is not yet available.

References

T. Graf, C. Felser, and S.S.P. Parkin, “Simple rules for the understanding of Heusler compounds”, Progress in Solid State Chemistry, 39(1), 1 (2011), https://doi.org/10.1016/j.progsolidstchem.2011.02.001

R. Majumder, M.M. Hossain, and D. Shen, “First-principles study of structural, electronic, elastic, thermodynamic and optical properties of LuPdBi half-Heusler compound”, Modern Physics Letters B, 33(30), 1950378 (2019), https://doi.org/10.1142/s0217984919503780

M.K. Bamgbose, “Electronic structure and thermoelectric properties of HfRhZ (Z= As, Sb and Bi) half-Heusler compounds”, Applied Physics A, 126(7), 1 (2020), https://doi.org/10.1007/s00339-020-03691-3

B. Nanda, and I. Dasgupta, “Electronic structure and magnetism in half-Heusler compounds”, Journal of Physics: Condensed Matter, 15(43), 7307 (2003), https://doi.org/10.1088/0953-8984/15/43/014

J.W. Bos, and R.A. Downie, “Half-Heusler thermoelectrics: a complex class of materials”, J. Phys. Condens Matter, 26(43), 433201 (2014), https://doi.org/10.1088/0953-8984/26/43/433201

A. Roy, J.W. Bennett, K.M. Rabe, and D. Vanderbilt, “Half-Heusler semiconductors as piezoelectrics”, Physical review letters, 109(3), 037602 (2012), https://doi.org/10.1103/PhysRevLett.109.037602

J. Ma, V.I. Hegde, K. Munira, Y. Xie, S. Keshavarz, D.T. Mildebrath, C. Wolverton, A.W. Ghosh, and W.H. Butler, “Computational investigation of half-Heusler compounds for spintronics applications”, Physical Review B, 95(2), 024411 (2017), https://doi.org/10.1103/PhysRevB.95.024411

T. Gruhn, “Comparative ab initio study of half-Heusler compounds for optoelectronic applications”, Physical Review B, 82(12), 125210 (2010), https://doi.org/10.1103/PhysRevB.82.125210

S. Chen, and Z. Ren, “Recent progress of half-Heusler for moderate temperature thermoelectric applications”, Materials today, 16(10), 387 (2013), https://doi.org/10.1016/j.mattod.2013.09.015

G.-H. Yu, Y.-L. Xu, Z.-H. Liu, H.-M. Qiu, Z.-Y. Zhu, X.-P. Huang, and L.-Q. Pan, “Recent progress in Heusler-type magnetic shape memory alloys”, Rare Metals, 34(8), 527 (2015), https://doi.org/10.1007/s12598-015-0534-1

F. Casper, T. Graf, S. Chadov, B. Balke, and C. Felser, “Half-Heusler compounds: novel materials for energy and spintronic applications”, Semiconductor Science and Technology, 27(6), 063001 (2012), https://doi.org/10.1088/0268-1242/27/6/063001

R. Majumder, and M.M. Hossain, “First-principles study of structural, electronic, elastic, thermodynamic and optical properties of topological superconductor LuPtBi”, Computational Condensed Matter, 21, e00402 (2019), https://doi.org/10.1016/j.cocom.2019.e00402

Jung, D., H.-J. Koo, and M.-H. Whangbo, “Study of the 18-electron band gap and ferromagnetism in semi-Heusler compounds by non-spin-polarized electronic band structure calculations”, Journal of Molecular Structure: THEOCHEM, 527(1-3), 113 (2000), https://doi.org/10.1016/S0166-1280(00)00483-8

, N. Mehmood, R. Ahmad, and G. Murtaza, “Ab initio investigations of structural, elastic, mechanical, electronic, magnetic, and optical properties of half-Heusler compounds RhCrZ (Z= Si, Ge)”, Journal of Superconductivity Novel Magnetism, 30(9), 2481 (2017), https://doi.org/10.1007/s10948-017-4051-3

O. Osafile, and J. Azi, “Structural, electronic, elastic and mechanical properties of novel ZrMnAs half Heusler alloy from first principles”, Physica B: Condensed Matter, 571, 41 (2019), https://doi.org/10.1016/j.physb.2019.06.004

M. Yazdani-Kachoei, and S. Jalali-Asadabadi, “Topological analysis of electron density in half-Heusler ZrXBi (X= Co, Rh) compounds: A density functional theory study accompanied by Bader’s quantum theory of atoms in molecules”, Journal of Alloys Compounds, 828, 154287 (2020), https://doi.org/10.1016/j.jallcom.2020.154287

G. Surucu, M. Isik, A. Candan, X. Wang, and H.H. Gullu, “Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds”, Physica B: Condensed Matter, 587, 412146 (2020), https://doi.org/10.1016/j.physb.2020.412146

H. Zhu, J. Mao, Z. Feng, J. Sun, Q. Zhu, Z. Liu, D.J. Singh, Y. Wang, and Z. Ren, “Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials”, Sci. Adv, 5(6), eaav5813 (2019), https://doi.org/10.1126/sciadv.aav5813

P. Hohenberg, and W. Kohn, “Inhomogeneous electron gas”, Physical Review B, 136(3B), B864 (1964), https://doi.org/10.1103/PhysRev.136.B864

P. Blaha, K. Schwarz, G.K.H. Medsen, D. Kvasnicka, and J. Luitz, (2001), WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, (Vienna University Technology, Vienna, Austria, 2001).

J.P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple”, Physical review letters, 77(18), 3865 (1996), https://doi.org/10.1103/PhysRevLett.77.3865

R. Golesorkhtabar, P. Pavone, J. Spitaler, P. Puschnig, and C. Draxl, ElaStic: A tool for calculating second-order elastic constants from first principles. Computer Physics Communications, 184(8), 1861 (2013), https://doi.org/10.1016/j.cpc.2013.03.010

F.D. Murnaghan, “The Compressibility of Media under Extreme Pressures”, Proc. Natl. Acad. Sci. USA, 30(9), 244 (1944), https://doi.org/10.1073/pnas.30.9.244

C.B.H. Evers, C.G. Richter, K. Hartjes, and W. Jeitschko, “Ternary transition metal antimonides and bismuthides with MgAgAs-type and filled NiAs-type structure”, Journal of alloys compounds, 252(1-2), 93 (1997), https://doi.org/10.1016/S0925-8388(96)02616-3

J. Wang, S. Yip, S.R. Phillpot, and D. Wolf, “Crystal instabilities at finite strain”, Physical review letters, 71(25), 4182 (1993), https://doi.org/10.1103/PhysRevLett.71.4182

R.M. Hussein, and O.I. Abd, “Influence of Al and Ti additions on microstructure and mechanical properties of leaded brass alloys”, Indian Journal of Materials Science, 2014, (2014), https://doi.org/10.1155/2014/909506

S. Pugh, “XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals”, The London, Edinburgh, Dublin Philosophical Magazine Journal of Science, 45(367), 823 (1954), https://doi.org/10.1080/14786440808520496

D.G. Pettifor, “Theoretical predictions of structure and related properties of intermetallics”, Materials Science and Technology, 8(4), 345 (1992), https://doi.org/10.1179/mst.1992.8.4.345

R.A. Johnson, “Analytic nearest-neighbor model for fcc metals”, Phys. Rev. B, Condens. Matter, 37(8), 3924 (1988), https://doi.org/10.1103/physrevb.37.3924

D.G. Cahill, S.K. Watson, and R.O. Pohl, “Lower limit to the thermal conductivity of disordered crystals”, Phys. Rev. B, Condens. Matter, 46(10), 6131 (1992), https://doi.org/10.1103/physrevb.46.6131

M. Khan, and Y. Zeng, “Achieving low thermal conductivity in Sr (Zr0. 9Yb0. 05Gd0. 05) O2. 95: A suitable material for high temperature applications”, Ceramics International, 46(18), 28778 (2020), https://doi.org/10.1016/j.ceramint.2020.08.040

D. Zhao, M. Zuo, L. Bo, and Y. Wang, “Synthesis and Thermoelectric Properties of Pd-Doped ZrCoBi Half-Heusler Compounds”, Materials (Basel), 11(5), 728 (2018), https://doi.org/10.3390/ma11050728

V. Ponnambalam, et al., “Thermoelectric Properties of Half-Heusler Bismuthides ZrCo 1− x Ni x Bi (x= 0.0 to 0.1)”, Journal of electronic materials, 36(7), 732 (2007), https://doi.org/10.1007/s11664-007-0153-1

F. Hamioud, and A. Mubarak, “The mechanical, optoelectronic and thermoelectric properties of NiYSn (Y= Zr and Hf) alloys”, International Journal of Modern Physics B, 31(23), 1750170 (2017), https://doi.org/10.1142/S0217979217501703

Published
2022-06-02
Cited
How to Cite
Al-Elaimi, M. (2022). Structural, Thermal, and Electronic Investigation of ZrCo1-xNixBi (x=0, 0.25, 0.75, and 1) Half-Heusler Alloys. East European Journal of Physics, (2), 103-111. https://doi.org/10.26565/2312-4334-2022-2-13