Skip to main content

Advertisement

SpringerLink
Log in

Insights into thermodynamic properties of CsCl-type HfTM (TM = Fe, Ru, Os) compounds from first-principles calculations

  • Published:
Applied Physics A Aims and scope Submit manuscript

Abstract

In this work, we used the first-principles calculations based on density functional theory and quasi-harmonic Debye to predict the electronic structures, phonon dispersions and thermodynamic properties of HfTM (TM = Fe, Ru, Os) compounds. The obtained phonon dispersions of HfTM indicate that they are thermodynamically stable. Moreover, HfFe, HfRu and HfOs show metallic properties from the electronic structures. The bulk moduli and thermal expansion coefficients of HfTM compounds under temperature of 0 ~ 1500 K and pressure of 0 ~ 20 GPa were considered, and the results indicate that the bulk modulus reduces as the temperature increases, and thermal expansion coefficient changes quickly to temperature at low temperatures. The order of thermal expansion coefficient is HfFe > HfRu > HfOs and that of thermal stability is HfOs > HfRu > HfFe. Besides, Debye temperature is opposite to the trend of Grüneisen parameter under the same temperature and pressure.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig.1
Fig. 2
Fig. 3
Fig. 4
Fig.5
Fig. 6
Fig. 7
Fig. 8
Fig. 9
Fig. 10
Fig. 11
Fig. 12
Fig. 13
Fig. 14

Similar content being viewed by others

References

  1. L. Topor, O.J. Kleppa, Standard enthalpies of formation of RhTi, RhZr and RhHf. J. Less-Common Met. 135, 67–75 (1987)

    Article  Google Scholar 

  2. Q. Guo, O.J. Kleppa, Standard enthalpies of formation of some alloys formed between group IV elements and group VIII elements determined by high-temperature direct synthesis calorimetry II. Alloys of (Ti, Zr, Hf) with (Co, Ni). J. Alloy. Compd. 269, 181–186 (1998)

    Article  Google Scholar 

  3. S.W. Cho, C.S. Han, C.N. Park, E. Akiba, Hydrogen storage characteristics of Ti-Zr-Cr-V alloys. J. Alloy. Compd. 289, 244–250 (1999)

    Article  Google Scholar 

  4. R. Jerlerud-Perez, B. Sundman, Thermodynamic assessment of the Mo-Zr binary phase diagram. Calphad 27, 253–262 (2003)

    Article  Google Scholar 

  5. W. Xing, X.-Q. Chen, D. Li, Y. Li, C.L. Fu, S.V. Meschel, X. Ding, 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 (2012)

    Article  Google Scholar 

  6. J.K. Burdett, S. Lee, T.J. McLarnan, Coloring problem. J. Am. Chem. Soc. 107, 3083–3089 (1985)

    Article  Google Scholar 

  7. T.G. Mazhuga, T.Y. Velikanova, A.V. Gapon, P.S. Martsenyuk, E.L. Semenova, The Ti-TiNi-TiOs system. J. Alloy. Compd. 363, 194–198 (2004)

    Article  Google Scholar 

  8. T.B. Massalski, H. Okamoto, P.R. Subramanian, L. Kacprzak, Binary Alloy Phase Diagrams, ASM International: Materials Park (Russell, OH, 1990).

    Google Scholar 

  9. J. Wallenius, D. Westlen, Hafnium clad fuels for fast spectrum BWRs. Ann. Nucl. Energy. 35, 60–67 (2008)

    Article  Google Scholar 

  10. A. Baudry, P. Boyer, L.P. Ferreira, S.W. Harris, S. Miraglia, L. Pontonnier, A study of muon localization and diffusion in Hf2Co and Hf2CoH3. J. Phys-Condens. Matter 4(21), 5025–5036 (1992)

    Article  ADS  Google Scholar 

  11. J.C. Schön, M. Jansen, Prediction, determination and validation of phase diagrams via the global study of energy landscapes. Int. J. Mat. Res. 100, 135–152 (2009)

    Article  Google Scholar 

  12. J. Hafner, Ab-initio simulations of materials using VASP: Density-functional theory and beyond. J. Comput. Chem. 29, 2044–2078 (2008)

    Article  Google Scholar 

  13. W. Bao, D. Liu, Y. Duan, A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB3. Ceram. Int. 44, 14053–14062 (2018)

    Article  Google Scholar 

  14. W. Bao, D. Liu, P. Li, Y. Duan, Structural properties, elastic anisotropies and thermal conductivities of tetragonal LnB2C2 (Ln = Rare Earth) compounds from first-principles calculations. Ceram. Int. 45, 1857–1867 (2019)

    Article  Google Scholar 

  15. D. Liu, W. Bao, Y. Duan, Predictions of phase stabilities, electronic structures and optical properties of potential superhard WB3. Ceram. Int. 45, 3341–3349 (2019)

    Article  Google Scholar 

  16. D. Qu, L. Bao, Z. Kong, Y. Duan, Anisotropy of elastic and thermal properties of TMOs2 (TM = Sc, Y, Ti, Zr and Hf) from first-principles explorations. Mater. Res. Express 6, 116569 (2019)

    Article  ADS  Google Scholar 

  17. L. Bao, D. Qu, Z. Kong, Y. Duan, Anisotropies in elastic properties and thermal conductivities of trigonal TM2C (TM = V, Nb, Ta) carbides. Solid State Sci. 98, 106027 (2019)

    Article  Google Scholar 

  18. Y. Wang, Y. Wu, X. Wang, Y. Duan, M. Peng, Insights into structural stability, electronic structure, and elastic and thermodynamic properties of A15-type Mo3X (X = Si, Ge, and Sn) compounds based on first-principles predictions. J. Phys. Chem. Solids 151, 109925 (2021)

    Article  Google Scholar 

  19. Y. Duan, Y. Wang, M. Peng, K. Wang, Insight into anisotropies in mechanical and thermal properties of AGdS2 (A = alkali metals) ternary gadolinium sulfides. Mater. Today Commun. 26, 101991 (2021)

    Article  Google Scholar 

  20. C.C. Fischer, K.J. Tibbetts, D. Morgan, G. Ceder, Predicting crystal structure by merging data mining with quantum mechanics. Nature Mater. 5, 641–646 (2006)

    Article  ADS  Google Scholar 

  21. G.H. Jóhannesson, T. Bligaard, A.V. Ruban, H.L. Skriver, K.W. Jacobsen, J.K. Nørskov, Combined electronic structure and evolutionary search approach to materials design. Phys. Rev. Lett. 88, 255506 (2002)

    Article  ADS  Google Scholar 

  22. D. Qu, C. Li, L. Bao, Z. Kong, Y. Duan, Structural, electronic, and elastic properties of orthorhombic, hexagonal, and cubic Cu3Sn intermetallic compounds in Sn-Cu lead-free solder. J. Phys. Chem. Solids 138, 109253 (2020)

    Article  Google Scholar 

  23. D. Qu, L. Bao, Z. Kong, Y. Duan, First-principles predictions of electronic, elastic, and optical properties of ScBC and YBC ternary cermet phases. Vacuum 179, 109488 (2020)

    Article  ADS  Google Scholar 

  24. L. Bao, Z. Kong, D. Qu, Y. Duan, Revealing the elastic properties and anisotropies of Mg2X(X=Si, Ge and Sn)with different structures from a first-principles calculation. Mater. Today Commun. 24, 101337 (2020)

    Article  Google Scholar 

  25. Y. Wu, L. Bao, X. Wang, Y. Wang, M. Peng, Y. Duan, Insight into structural, electronic, elastic and thermal properties of A15-type Nb3X (X = Si, Ge, Sn and Pb) compounds. Mater. Today Commun. 25, 101410 (2020)

    Article  Google Scholar 

  26. L. Bao, D. Qu, Z. Kong, Y. Duan, Predictions of structural, electronic, mechanical and thermodynamic properties of TMBCs (TM = Ti, Zr and Hf) ceramics. J. Am. Ceram. Soc. 103, 5232–5247 (2020)

    Article  Google Scholar 

  27. C. Ortiz, O. Eriksson, M. Klintenberg, Data mining and accelerated electronic structure theory as a tool in the search for new functional materials. Comp. Mater. Sci. 44, 1042–1049 (2009)

    Article  Google Scholar 

  28. L. Bao, Z. Kong, D. Qu, Y. Duan, First-principles investigation on the structures, energies and electronic properties of low-index surfaces of Mg2Pb. Mater. Chem. Phys. 260, 124028 (2021)

    Article  Google Scholar 

  29. L. Bao, Z. Kong, D. Qu, Y. Duan, Insight of structural stability, elastic anisotropies and thermal conductivities of Y, Sc doped Mg2Pb from first-principles calculations. Chem. Phys. Lett. 756, 137833 (2020)

    Article  Google Scholar 

  30. N. Novaković, N. Ivanović, V. Koteski, I. Radisavljević, J. Belošević-Cavor, B. Cekić, Structural stability of some CsCl structure HfTM (TM = Co, Rh, Ru, Fe) compounds. Intermetallics 14, 1403–1410 (2006)

    Article  Google Scholar 

  31. W. Bao, D. Liu, Y. Duan, M. Peng, First-principles predictions of anisotropies in elasticity and sound velocities of CsCl-type refractory intermetallics: TiTM, ZrTM and HfTM (TM = Fe, Ru, Os). Philos. Maga. 99, 2681–2702 (2019)

    Article  ADS  Google Scholar 

  32. A. İyigör, M. Özduran, M. Ünsal, O. Örnek, N. Arıkan, Ab-initio study of the structural, electronic, elastic and vibrational properties of HfX (X = Rh, Ru and Tc). Phill. Mag. Lett. 97, 110–117 (2017)

    Article  ADS  Google Scholar 

  33. W. Kohn, L.J. Sham, Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, 1133–1138 (1965)

    Article  MathSciNet  ADS  Google Scholar 

  34. M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, S.J. Clark, M.C. Payne, First-principles simulation: Ideas, illustrations and the CASTEP code. J. Phys. Condens. Matter. 14, 2717–2744 (2002)

    Article  ADS  Google Scholar 

  35. D. Vanderbit, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B. 41, 7892 (1990)

    Article  ADS  Google Scholar 

  36. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46, 6671–6687 (1993)

    Article  ADS  Google Scholar 

  37. M.A. Blanco, E. Francisco, V. Luaña, GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model. Comput. Phys. Commun. 158, 57 (2004)

    Article  MATH  ADS  Google Scholar 

  38. L. Bao, Z. Kong, D. Qu, Y. Duan, The mechanical and thermodynamic properties of ZrTM (TM = Fe, Ru and Os) intermetallics under pressure and temperature: A first-principles predictions. J. Phys. Chem. Solids 142, 109465 (2020)

    Article  Google Scholar 

  39. P. Villars, L.D. Calvert, Pearson’s Handbook of Crystallographic Data for Intermetallic Phases, 2nd edn. (ASM International, Materials Park, Russell, OH, 1991).

    Google Scholar 

  40. A.E. Dwight, CsCl-type equiatomic phases in binary alloys of transition elements. Trans. Metall. Soc. Aime. 215, 283–286 (1959)

    Google Scholar 

  41. Q.J. Liu, N.C. Zhang, F.S. Liu, Z.T. Liu, Structural, mechanical and electronic properties of OsTM and TMOs2 (TM = Ti, Zr and Hf): First-principles calculations. J. Alloy. Compd. 589, 278–282 (2014)

    Article  Google Scholar 

  42. N. Arıkan, O. Örnek, Z. Charifi, H. Baaziz, S. Uğur, G. Uğur, A first-principle study of Os-based compounds: Electronic structure and vibrational properties. J. Phys. Chem. Solids. 96, 121–127 (2016)

    Article  ADS  Google Scholar 

  43. X.F. Li, C.J. Xia, M.L. Wang, Y. Wu, D. Chen, First-principles investigation of structural, electronic and elastic properties of HFX (X= Os, Ir and Pt) compounds. Metals-Basel 7, 317 (2017)

    Article  Google Scholar 

  44. Y. Cao, P. Zhu, J. Zhu, Y. Liu, First-principles study of NiAl alloyed with Co. Comput. Mater. Sci. 111, 34–40 (2016)

    Article  Google Scholar 

  45. F.D. Murnaghan, The compressibility of media under extreme pressures. P. Natl. Acad. Sci. 30, 244 (1994)

    Article  MathSciNet  MATH  ADS  Google Scholar 

  46. L. Sun, Y.M. Gao, B. Xiao, Y.F. Li, G.L. Wang, Anisotropic elastic and thermal properties of titanium borides by first-principles calculations. J. Alloy. Compd. 579, 457–467 (2013)

    Article  Google Scholar 

  47. L. Topor, O.J. Kleppa, Thermochemistry of the intermetallic compounds RuTi, RuZr, and RuHf. Metall. Trans. A 19, 1061–1066 (1988)

    Article  Google Scholar 

  48. A.T. Petit, P.L. Dulong, Recherches Sur quelques points importans de la theorie de la chaleur. Ann. Chim. Phys. 10, 395 (1819)

    Google Scholar 

  49. O.L. Anderson, Equations of state for solids in geophysics and ceramic science. Geochim. Cosmochim. Ac. 59, 296–297 (1995)

    Google Scholar 

Download references

Acknowledgements

This work was supported by the YNU East-Land Scholar Research Fund under Grant No. C176220200, and Applied Basic Research Program of Yunnan Province under Grant Nos. 2018FD012 and XJ2019002502.

Author information

Authors and Affiliations

  1. National Center for International Research On Photoelectric and Energy Materials, School of Materials and Energy, Yunnan University, Kunming, 650091, China

    Jin Zhang, Hao Guo, Anran Chen, Yao Zhou, Jie Yang, Chong Wang, Tao Sun & Yu Yang

Authors
  1. Jin Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Hao Guo
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Anran Chen
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Yao Zhou
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Jie Yang
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Chong Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Tao Sun
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. Yu Yang
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Tao Sun.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Zhang, J., Guo, H., Chen, A. et al. Insights into thermodynamic properties of CsCl-type HfTM (TM = Fe, Ru, Os) compounds from first-principles calculations. Appl. Phys. A 127, 312 (2021). https://doi.org/10.1007/s00339-021-04419-7

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s00339-021-04419-7

Keywords

Search

Navigation