Discovery of new single-phase high-entropy alloys (HEAs) is important to understand HEA formation mechanisms. The present study reports computational design and experimental validation of a senary HEA, HfNbTaTiVZr, in a body-centered cubic structure. The phase diagrams and thermodynamic properties of this senary system were modeled using the CALPHAD method. Its atomic structure and diffusion constants were studied using ab initio molecular dynamics simulations. The microstructure of the as-cast HfNbTaTiVZr alloy was studied using X-ray diffraction and scanning electron microscopy, and the microsegregation in the as-cast state was found to qualitatively agree with the solidification predictions from CALPHAD. Supported by both simulation and experimental results, the HEA formation rules are discussed.
This is a preview of subscription content,to check access.
Access this article
Similar content being viewed by others
B. Cantor, I.T.H. Chang, P. Knight and A.J.B. Vincent: Mat. Sci. Eng. A, 2004, vol. 375–377, pp. 213-18.
J.W. Yeh, S.K. Chen, S.J. Lin, J.Y. Gan, T.S. Chin, T.T. Shun, C.H. Tsau and S.Y. Chang: Adv. Eng. Mat., 2004, vol. 6, pp. 299-303.
J.W. Yeh: JOM, 2013, vol. 65, pp. 1759-71.
K.Y. Tsai, M.H. Tsai and J.W. Yeh: Acta Mater., 2013, vol. 61, pp. 4887-97.
F. Otto, A. Dlouhy, C. Somsen, H. Bei, G. Eggeler and E.P. George: Acta Mater, 2013, vol. 61, pp. 5743-55.
S. Liu, M.C. Gao, P.K. Liaw and Y. Zhang: J. Alloys Compd., 2015, vol. 619, pp. 610-15.
Y. Lu, Y. Dong, S. Guo, L. Jiang, H. Kang, T. Wang, B. Wen, Z. Wang, J. Jie, Z. Cao, H. Ruan and T. Li: Sci. Reports, 2014, vol. 4, pp. 1-5.
H.M. Daoud, A.M. Manzoni, N. Wanderka and U. Glatzel: JOM, 2015, DOI:10.1007/s11837-015-1484-7.
M.A. Hemphill, T. Yuan, G.Y. Wang, J.W. Yeh, C.W. Tsai, A. Chuang and P.K. Liaw: Acta Mater., 2012, vol. 60, pp. 5723-34.
M.H. Chuang, M.H. Tsai, W.R. Wang, S.J. Lin and J.W. Yeh: Acta Mater., 2011, vol. 59, pp. 6308-17.
Y. Zhang, Y.J. Zhou, J.P. Lin, G.L. Chen and P.K. Liaw: Adv. Eng. Mat., 2008, vol. 10, pp. 534-38.
S. Guo and C.T. Liu: Prog. Nat. Sci. Mat. Int., 2011, vol. 21, pp. 433-46.
Y. Zhang, Z.P. Lu, S.G. Ma, P.K. Liaw, Z. Tang, Y.Q. Cheng and M.C. Gao: MRS Comm., 2014, vol. 4, pp. 57-62.
M.G. Poletti and L. Battezzati: Acta Mater., 2014, vol. 75, pp. 297-306.
Y. Zhang, T.T. Zuo, Z. Tang, M.C. Gao, K.A. Dahmen, P.K. Liaw and Z.P. Lu: Prog. Mat. Sci., 2014, vol. 61, pp. 1-93.
M.C. Gao, J.W. Yeh, P.K. Liaw and Y. Zhang: High-Entropy Alloys: Fundamentals and Applications. (Springer, Cham, Switzerland, 2015).
L.J. Santodonato, Y. Zhang, M. Feygenson, C.M. Parish, M.C. Gao, R.J.K. Weber, J.C. Neuefeind, Z. Tang and P.K. Liaw: Nature Comm., 2015, vol. 6, pp. 5964.
M.C. Gao and D.E. Alman: Entropy, 2013, vol. 15, pp. 4504-19.
M.C. Gao: in High-Entropy Alloys: Fundamentals and Applications, M.C. Gao, J.W. Yeh, P.K. Liaw, and Y. Zhang, eds., Springer, Cham, Switzerland, 2015.
B. Zhang, M.C. Gao, Y. Zhang, S. Yang and S.M. Guo: Mat. Sci. Tech., 2015, vol. 31, pp. 1207-13.
O.N. Senkov, J.D. Miller, D.B. Miracle and C. Woodward: Nature Comm., 2015, vol. 6, pp. 6529.
M.C. Troparevsky, J.R. Morris, P.R.C. Kent, A.R. Lupini and G.M. Stocks: Phys. Rev. X, 2015, vol. 5, pp. 011041.
H. Okamoto: Desk Handbook: Phase Diagrams for Binary Alloys, ASM International, Materials Park, OH, 2000.
O.N. Senkov, J.M. Scott, S.V. Senkova, D.B. Miracle and C.F. Woodward: J. Alloys Compd., 2011, vol. 509, pp. 6043-48.
B. Sundman, B. Jansson and J.O. Andersson: CALPHAD, 1985, vol. 9, pp. 153-90.
G.H. Gulliver: J. Inst. Metals, 1913, vol. 9, pp. 120-57.
E. Scheil: Z. Metallkd., 1942, vol. 34, pp. 70-72.
G. Kresse and J. Hafner: Phys. Rev. B, 1993, vol. 47, pp. 558-61.
G. Kresse and J. Furthmüller: Phys. Rev. B, 1996, vol. 54, pp. 11169-86.
S. Nose: J. Chem. Phys., 1984, vol. 81, pp. 511-19.
P.E. Blochl: Phys. Rev. B, 1994, vol. 50, pp. 17953.
J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X.L. Zhou and K. Burke: Phys. Rev. Lett., 2008, vol. 100, pp. 136406.
P. Ganesh and M. Widom: Phys. Rev. B, 2008, vol. 77, pp. 014205.
O.N. Senkov, G.B. Wilks, D.B. Miracle, C.P. Chuang and P.K. Liaw: Intermetallics, 2010, vol. 18, pp. 1758-65.
M.C. Gao, C. Niu, C. Jiang, and D.L. Irving: in High-Entropy Alloys: Fundamentals and Applications, M.C. Gao, J.W. Yeh, P.K. Liaw, and Y. Zhang, eds., Springer, Berlin, 2015.
M. Widom: in High-Entropy Alloys: Fundamentals and Applications, M.C. Gao, J.W. Yeh, P.K. Liaw, and Y. Zhang, eds., Springer, Cham, 2015.
S. Guo, C. Ng, J. Lu and C.T. Liu: J. Appl. Phys., 2011, vol. 109, pp. 103505.
Y. Zhang, S. Guo, C.T. Liu and X. Yang: in High-Entropy Alloys: Fundamentals and Applications, M.C. Gao, J.W. Yeh, P.K. Liaw, and Y. Zhang, eds., Springer, Cham, Switzerland, 2015.
S. Fang, X. Xiao, L. Xia, W. Li and Y. Dong: J. Non-Cryst. Solids, 2003, vol. 321, pp. 120-25.
C. Zhang, F. Zhang, S.L. Chen and W.S. Cao: JOM, 2012, vol. 64, pp. 839-45.
C. Zhang and M.C. Gao: in High-Entropy Alloys: Fundamentals and Applications, M.C. Gao, J.W. Yeh, P.K. Liaw, and Y. Zhang, eds., Springer, Cham, 2015.
F. Zhang, C. Zhang, S.L. Chen, J. Zhu, W.S. Cao and U.R. Kattner: CALPHAD, 2014, vol. 45, pp. 1-10.
M.C. Gao, B. Zhang, S.M. Guo, J.W. Qiao, and J.A. Hawk: Metall. Mater. Trans. A, 2015, DOI:10.1007/s11661-015-3091-1.
H. Bei: US Patent US20130108502 A1, UT-BATTELLE, LLC, Oak Ridge, TN, USA, 2013.
This publication is based upon work supported by the US Department of Energy National Energy Technology Laboratory (NETL) under Award Numbers DE-FE0004734, DE-FE0011550, DE-FE0008382, DE-FE0007220, NASA/LaSPACE LEQSF-EPS(2014)-RAP-12, NSF-LASiGMA program (grant number #EPS-1003897), Louisiana State University Economic Development Assistantship, and the Cross-Cutting Technologies Program of NETL under the RES contract DE-FE-0004000. M.C.G. thanks Jeffrey Hawk and David Alman for discussions on HEAs.
This project was funded by the Department of Energy, National Energy Technology Laboratory, an agency of the United States Government, through a support contract with AECOM. Neither the United States Government nor any agency thereof, nor any of their employees, nor AECOM, nor any of their employees, makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof.
Manuscript submitted May 31, 2015.
About this article
Cite this article
Gao, M.C., Zhang, B., Yang, S. et al. Senary Refractory High-Entropy Alloy HfNbTaTiVZr. Metall Mater Trans A 47, 3333–3345 (2016). https://doi.org/10.1007/s11661-015-3105-z