Hostname: page-component-586b7cd67f-t7fkt Total loading time: 0 Render date: 2024-11-22T23:23:45.277Z Has data issue: false hasContentIssue false
  • English
  • Français

Phase stability, elastic, and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations

Published online by Cambridge University Press:  07 February 2017

Qiang Yao ,
Shun-Li Shang ,
Kang Wang ,
Feng Liu ,
Yi Wang ,
Qiong Wang ,
Tong Lu  and
Zi-Kui Liu
Qiang Yao*
Affiliation:
National Supervising & Testing Center for Engineering Composite Materials’ Quality, Jiangsu Provincial Supervising & Testing Research Institute for Products’ Quality, Nanjing 210007, People’s Republic of China; and Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
Shun-Li Shang
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
Kang Wang
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA; and State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Shaanxi 710072, People’s Republic of China
Feng Liu
Affiliation:
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Shaanxi 710072, People’s Republic of China
Yi Wang
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
Qiong Wang
Affiliation:
National Supervising & Testing Center for Engineering Composite Materials’ Quality, Jiangsu Provincial Supervising & Testing Research Institute for Products’ Quality, Nanjing 210007, People’s Republic of China
Tong Lu
Affiliation:
National Supervising & Testing Center for Engineering Composite Materials’ Quality, Jiangsu Provincial Supervising & Testing Research Institute for Products’ Quality, Nanjing 210007, People’s Republic of China
Zi-Kui Liu
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
*
a) Address all correspondence to this author. e-mail: [email protected]
Get access

Abstract

Phase stability, elastic, and thermodynamic properties of (Co,Ni)3(Al,Mo,Nb) with the L12 structure have been investigated by first-principles calculations. Calculated phonon density of states show that (Co,Ni)3(Al,Mo,Nb) is dynamically stable, and calculated elastic constants indicate that (Co,Ni)3(Al,Mo,Nb) possesses intrinsic ductility. Young’s and shear moduli of the simulated polycrystalline (Co,Ni)3(Al,Mo,Nb) phase are calculated using the Voigt–Reuss–Hill approach and are found to be smaller than those of Co3(Al,W). Calculated electronic density of states depicts covalent-like bonding existing in (Co,Ni)3(Al,Mo,Nb). Temperature-dependent thermodynamic properties of (Co,Ni)3(Al,Mo,Nb) can be described satisfactorily using the Debye–Grüneisen approach, including heat capacity, entropy, enthalpy, and linear thermal expansion coefficient. Predicted heat capacity, entropy, and linear thermal expansion coefficient of (Co,Ni)3(Al,Mo,Nb) show significant change as a function of temperature. Furthermore the obtained data can be used in the modeling of thermodynamic and mechanical properties of Co-based alloys to enable the design of high temperature alloys.

Keywords

elastic propertieselectronic structuresimulation
Type
Articles
Information
Journal of Materials Research , Volume 32 , Issue 11 , 14 June 2017 , pp. 2100 - 2108
Check for updates
Copyright
Copyright © Materials Research Society 2017 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Footnotes

Contributing Editor: Susan B. Sinnott

References

REFERENCES

Sims, C.T., Stoloff, N.S., and Hagel, W.C.: Superalloys II (Wiley, New York, 1987).Google Scholar
Peng, Z.L., Miura, S., and Mishima, Y.: High-temperature creep behavior in Ni3(Al, Ta) single crystals with different orientations. Mater. Trans., JIM 38(7), 653 (1997).Google Scholar
Sato, J., Omori, T., Oikawa, K., Ohnuma, I., Kainuma, R., and Ishida, K.: Cobalt-base high-temperature alloys. Science 312(5770), 90 (2006).Google Scholar
Suzuki, A. and Pollock, T.M.: High-temperature strength and deformation of γ/γ′ two-phase Co–Al–W-base alloys. Acta Mater. 56(6), 1288 (2008).Google Scholar
Chinen, H., Omori, T., Oikawa, K., Ohnuma, I., Kainuma, R., and Ishida, K.: Phase equilibria and ternary intermetallic compound with L12 structure in Co–W–Ga system. J. Phase Equilib. Diffus. 30(6), 587 (2009).CrossRefGoogle Scholar
Chinen, H., Sato, J., Omori, T., Oikawa, K., Ohnuma, I., Kainuma, R., and Ishida, K.: New ternary compound Co3(Ge, W) with L12 structure. Scr. Mater. 56(2), 141 (2007).CrossRefGoogle Scholar
Makineni, S.K., Nithin, B., and Chattopadhyay, K.: Synthesis of a new tungsten-free γ-γ′ cobalt-based superalloy by tuning alloying additions. Acta Mater. 85, 85 (2015).Google Scholar
Yu, C.F., Cheng, H.C., and Chen, W.H.: Structural, mechanical and thermodynamic properties of AuIn2 crystal under pressure: A first-principles density functional theory calculation. J. Alloys Compd. 619, 576 (2015).Google Scholar
Yi, G., Zhang, X., Qin, J., Ning, J., Zhang, S., Ma, M., and Liu, R.: Mechanical, electronic and thermal properties of Cu5Zr and Cu5Hf by first-principles calculations. J. Alloys Compd. 640, 455 (2015).Google Scholar
Huang, B., Duan, Y.H., Sun, Y., Peng, M.J., and Chen, S.: Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations. J. Alloys Compd. 635, 213 (2015).Google Scholar
Hu, Y.T. and Gong, H.: First principles study of thermodynamic and mechanical properties of Pd50Cu50 . J. Alloys Compd. 639, 635 (2015).Google Scholar
Liu, Z.K.: First-principles calculations and CALPHAD modeling of thermodynamics. J. Phase Equilib. Diffus. 30(5), 517 (2009).Google Scholar
Joshi, S.R., Vamsi, K.V., and Karthikeyan, S.: First principles study of structural stability and site preference in Co3(W,X). MATEC Web of Conferences 14, 18001 (2014).Google Scholar
Xu, W.W., Han, J.J., Wang, Z.W., Wang, C.P., Wen, Y.H., Liu, X.J., and Zhu, Z.Z.: Thermodynamic, structural and elastic properties of Co3X (X = Ti, Ta, W, V, Al) compounds from first-principles calculations. Intermetallics 32, 303 (2013).Google Scholar
Yao, Q., Zhu, Y.H., and Wang, Y.: Structural stability and elastic properties of L12 Co3(Ga,W) precipitate from first-principle calculations. Phys. B 406(8), 1542 (2011).Google Scholar
Yao, Q., Wang, Y., and Zhu, Y.H.: Elastic properties and electronic structures of L12 Co3(Ge,W). Phys. B 405(12), 2753 (2010).Google Scholar
Chen, M. and Wang, C.Y.: First-principles investigation of the site preference and alloying effect of Mo, Ta and platinum group metals in γ′-Co3(Al, W). Scr. Mater. 60(8), 659 (2009).Google Scholar
Jiang, C.: First-principles study of Co3(Al,W) alloys using special quasi-random structures. Scr. Mater. 59(10), 1075 (2008).Google Scholar
Tanaka, K., Ohashi, T., Kishida, K., and Inui, H.: Single-crystal elastic constants of Co3(Al,W) with the L12 structure. Appl. Phys. Lett. 91(18), 181097 (2007).Google Scholar
Yao, Q., Xing, H., and Sun, J.: Structural stability and elastic property of the L12 ordered Co3(Al,W) precipitate. Appl. Phys. Lett. 89(16), 161906 (2006).Google Scholar
Makineni, S., Samanta, A., Rojhirunsakool, T., Alam, T., Nithin, B., Singh, A., Banerjee, R., and Chattopadhyay, K.: A new class of high strength high temperature cobalt based γ–γ′ Co–Mo–Al alloys stabilized with Ta addition. Acta Mater. 97, 29 (2015).Google Scholar
Zunger, A., Wei, S., Ferreira, L.G., and Bernard, J.E.: Special quasirandom structures. Phys. Rev. Lett. 65(3), 353 (1990).Google Scholar
Rhein, R.K., Dodge, P.C., Chen, M.H., Titus, M.S., Pollock, T.M., and Anton, V.D.V.: Role of vibrational and configurational excitations in stabilizing the L12 structure in Co-rich Co–Al–W alloys. Phys. Rev. B: Condens. Matter Mater. Phys. 92(17), 174117 (2015).Google Scholar
Koßmann, J., Hammerschmidt, T., Maisel, S., Müller, S., and Drautz, R.: Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L12-Co3Al. Intermetallics 64, 44 (2015).CrossRefGoogle Scholar
Van de Walle, A., Tiwary, P., De Jong, M., Olmsted, D., Asta, M., Dick, A., Shin, D., Wang, Y., Chen, L.Q., and Liu, Z.K.: Efficient stochastic generation of special quasirandom structures. Calphad 42, 13 (2013).Google Scholar
van de Walle, A.: Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit. Calphad 33(2), 266 (2009).CrossRefGoogle Scholar
Kresse, G. and Joubert, D.: From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B: Condens. Matter Mater. Phys. 59(3), 1758 (1999).CrossRefGoogle Scholar
Kresse, G. and Furthmüller, J.: Software VASP, vienna. Phys. Rev. B: Condens. Matter Mater. Phys. 54(11), 169 (1996).Google Scholar
Perdew, J.P., Burke, K., and Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996).Google Scholar
Blöchl, P.E., Jepsen, O., and Andersen, O.K.: Improved tetrahedron method for Brillouin-zone integrations. Phys. Rev. B: Condens. Matter Mater. Phys. 49(23), 16223 (1994).Google Scholar
Wang, Y., Wang, J., Wang, W., Mei, Z., Shang, S.L., Chen, L., and Liu, Z.K.: A mixed-space approach to first-principles calculations of phonon frequencies for polar materials. J. Phys.: Condens. Matter 22(20), 202201 (2010).Google ScholarPubMed
Shang, S.L., Wang, Y., and Liu, Z.K.: First-principles elastic constants of α-and θ-Al2O3 . Appl. Phys. Lett. 90(10), 101909 (2007).Google Scholar
Wang, Y., Wang, J., Zhang, H., Manga, V., Shang, S.L., Chen, L., and Liu, Z.K.: A first-principles approach to finite temperature elastic constants. J. Phys.: Condens. Matter 22(22), 225404 (2010).Google Scholar
Shang, S.L., Kim, D., Zacherl, C., Wang, Y., Du, Y., and Liu, Z.: Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from first-principles calculations. J. Appl. Phys. 112(5), 053515 (2012).Google Scholar
Anderson, O.L.: A simplified method for calculating the Debye temperature from elastic constants. J. Phys. Chem. Solids. 24(7), 909 (1963).Google Scholar
Gutkin, M.Y., Ishizaki, T., Kuramoto, S., and Ovid’ko, I.A.: Nanodisturbances in deformed gum metal. Acta Mater. 54(9), 2489 (2006).Google Scholar
Shang, S.L., Wang, Y., Kim, D., and Liu, Z-K.: First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al. Comput. Mater. Sci. 47(4), 1040 (2010).Google Scholar
Moruzzi, V., Janak, J., and Schwarz, K.: Calculated thermal properties of metals. Phys. Rev. B: Condens. Matter Mater. Phys. 37(2), 790 (1988).Google Scholar
Xu, W.W., Han, J.J., Wang, Y., Wang, C.P., Liu, X.J., and Liu, Z.K.: First-principles investigation of electronic, mechanical and thermodynamic properties of L12 ordered Co3(M,W) (M = Al, Ge, Ga) phases. Acta Mater. 61(14), 5437 (2013).Google Scholar
Liu, Q., Coakley, J., Seidman, D.N., and Dunand, D.C.: Precipitate evolution and creep behavior of a W-free Co-based superalloy. Metall. Mater. Trans. A 47(12), 6090 (2016).Google Scholar
Xu, J.H., Oguchi, T., and Freeman, A.: Solid-solution strengthening: Substitution of V in Ni3Al and structural stability of Ni3 (Al, V). Phys. Rev. B: Condens. Matter Mater. Phys. 36(8), 4186 (1987).Google Scholar
Touloukian, Y.S., Kirby, R.K., Taylor, R.E., and Desai, P.D.: Thermophysical properties of matter—The TPRC data series: Thermal Expansion Metallic Elements and Alloys (Plenum, New York, 1975).Google Scholar
Ihsan, B.: Thermochemical data of pure substances. (VCH, New York, 1995).Google Scholar
Wang, Y.J. and Wang, C.Y.: A comparison of the ideal strength between L12 Co3(Al,W) and Ni3Al under tension and shear from first-principles calculations. Appl. Phys. Lett. 94(26), 261909 (2009).Google Scholar
Kayser, F. and Stassis, C.: The elastic constants of Ni3Al at 0 and 23.5 °C. Phys. Status Solidi A 64(1), 335 (1981).CrossRefGoogle Scholar
Born, M. and Huang, K.: Dynamical Theory of Crystal Lattices (Clarendon Press, Oxford, 1954).Google Scholar
Pugh, S.F.: Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. 45, 823 (1954).Google Scholar
Pettifor, D.: Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8(4), 345 (1992).Google Scholar
Prikhodko, S., Yang, H., Ardell, A., Carnes, J., and Isaak, D.: Temperature and composition dependence of the elastic constants of Ni3Al. Metall. Mater. Trans. A 30(9), 2403 (1999).Google Scholar
Supplementary material: File

Yao supplementary material

Yao supplementary material 1

Download Yao supplementary material(File)
File 1.2 MB