Senary refractory high-entropy alloy HfNbTaTiVZr
Abstract
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. Here, 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.
- Authors:
-
- National Energy Technology Lab. (NETL), Albany, OR (United States)
- Louisiana State Univ., Baton Rouge, LA (United States)
- Southern Univ. and A&M College, Baton Rouge, LA (United States)
- Publication Date:
- Research Org.:
- National Energy Technology Lab. (NETL), Albany, OR (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1338299
- Report Number(s):
- CONTR-PUB-147
Journal ID: ISSN 1073-5623; PII: 3105
- Grant/Contract Number:
- FE0004000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Metallurgical and Materials Transactions. A, Physical Metallurgy and Materials Science
- Additional Journal Information:
- Journal Volume: 47; Journal Issue: 7; Journal ID: ISSN 1073-5623
- Publisher:
- ASM International
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; high-entropy alloys; CALPHAD; phase diagram; thermodynamics; segregation; hardness
Citation Formats
Gao, Michael C., Zhang, B., Yang, S., and Guo, S. M. Senary refractory high-entropy alloy HfNbTaTiVZr. United States: N. p., 2015.
Web. doi:10.1007/s11661-015-3105-z.
Gao, Michael C., Zhang, B., Yang, S., & Guo, S. M. Senary refractory high-entropy alloy HfNbTaTiVZr. United States. https://doi.org/10.1007/s11661-015-3105-z
Gao, Michael C., Zhang, B., Yang, S., and Guo, S. M. Thu .
"Senary refractory high-entropy alloy HfNbTaTiVZr". United States. https://doi.org/10.1007/s11661-015-3105-z. https://www.osti.gov/servlets/purl/1338299.
@article{osti_1338299,
title = {Senary refractory high-entropy alloy HfNbTaTiVZr},
author = {Gao, Michael C. and Zhang, B. and Yang, S. and Guo, S. M.},
abstractNote = {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. Here, 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.},
doi = {10.1007/s11661-015-3105-z},
journal = {Metallurgical and Materials Transactions. A, Physical Metallurgy and Materials Science},
number = 7,
volume = 47,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2015},
month = {Thu Sep 03 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 63 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Microstructural development in equiatomic multicomponent alloys
journal, July 2004
- Cantor, B.; Chang, I. T. H.; Knight, P.
- Materials Science and Engineering: A, Vol. 375-377
Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004
- Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
- Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
Alloy Design Strategies and Future Trends in High-Entropy Alloys
journal, October 2013
- Yeh, Jien-Wei
- JOM, Vol. 65, Issue 12
Sluggish diffusion in Co–Cr–Fe–Mn–Ni high-entropy alloys
journal, August 2013
- Tsai, K. -Y.; Tsai, M. -H.; Yeh, J. -W.
- Acta Materialia, Vol. 61, Issue 13
The influences of temperature and microstructure on the tensile properties of a CoCrFeMnNi high-entropy alloy
journal, September 2013
- Otto, F.; Dlouhý, A.; Somsen, Ch.
- Acta Materialia, Vol. 61, Issue 15
Microstructures and mechanical properties of Al CrFeNiTi0.25 alloys
journal, January 2015
- Liu, S.; Gao, M. C.; Liaw, P. K.
- Journal of Alloys and Compounds, Vol. 619
Fatigue behavior of Al0.5CoCrCuFeNi high entropy alloys
journal, September 2012
- Hemphill, M. A.; Yuan, T.; Wang, G. Y.
- Acta Materialia, Vol. 60, Issue 16
Microstructure and wear behavior of AlxCo1.5CrFeNi1.5Tiy high-entropy alloys
journal, September 2011
- Chuang, Ming-Hao; Tsai, Ming-Hung; Wang, Woei-Ren
- Acta Materialia, Vol. 59, Issue 16
Solid-Solution Phase Formation Rules for Multi-component Alloys
journal, June 2008
- Zhang, Y.; Zhou, Y. J.; Lin, J. P.
- Advanced Engineering Materials, Vol. 10, Issue 6, p. 534-538
Phase stability in high entropy alloys: Formation of solid-solution phase or amorphous phase
journal, December 2011
- Guo, Sheng; Liu, C. T.
- Progress in Natural Science: Materials International, Vol. 21, Issue 6
Guidelines in predicting phase formation of high-entropy alloys
journal, April 2014
- Zhang, Y.; Lu, Z. P.; Ma, S. G.
- MRS Communications, Vol. 4, Issue 2
Electronic and thermodynamic criteria for the occurrence of high entropy alloys in metallic systems
journal, August 2014
- Poletti, M. G.; Battezzati, L.
- Acta Materialia, Vol. 75
Microstructures and properties of high-entropy alloys
journal, April 2014
- Zhang, Yong; Zuo, Ting Ting; Tang, Zhi
- Progress in Materials Science, Vol. 61
Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy
journal, January 2015
- Santodonato, Louis J.; Zhang, Yang; Feygenson, Mikhail
- Nature Communications, Vol. 6, Issue 1
Searching for Next Single-Phase High-Entropy Alloy Compositions
journal, October 2013
- Gao, Michael; Alman, David
- Entropy, Vol. 15, Issue 12
Senary refractory high entropy alloy MoNbTaTiVW
journal, March 2015
- Zhang, B.; Gao, M. C.; Zhang, Y.
- Materials Science and Technology, Vol. 31, Issue 10
Accelerated exploration of multi-principal element alloys with solid solution phases
journal, March 2015
- Senkov, O. N.; Miller, J. D.; Miracle, D. B.
- Nature Communications, Vol. 6, Issue 1
Microstructure and room temperature properties of a high-entropy TaNbHfZrTi alloy
journal, May 2011
- Senkov, O. N.; Scott, J. M.; Senkova, S. V.
- Journal of Alloys and Compounds, Vol. 509, Issue 20
The Thermo-Calc databank system
journal, April 1985
- Sundman, Bo; Jansson, Bo; Andersson, Jan-Olof
- Calphad, Vol. 9, Issue 2
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984
- Nosé, Shuichi
- The Journal of Chemical Physics, Vol. 81, Issue 1
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008
- Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
- Physical Review Letters, Vol. 100, Issue 13
Ab initio simulations of geometrical frustration in supercooled liquid Fe and Fe-based metallic glass
journal, January 2008
- Ganesh, P.; Widom, M.
- Physical Review B, Vol. 77, Issue 1
Refractory high-entropy alloys
journal, September 2010
- Senkov, O. N.; Wilks, G. B.; Miracle, D. B.
- Intermetallics, Vol. 18, Issue 9
Effect of valence electron concentration on stability of fcc or bcc phase in high entropy alloys
journal, May 2011
- Guo, Sheng; Ng, Chun; Lu, Jian
- Journal of Applied Physics, Vol. 109, Issue 10
Relationship between the widths of supercooled liquid regions and bond parameters of Mg-based bulk metallic glasses
journal, June 2003
- Fang, Shoushi; Xiao, Xueshan; Xia, Lei
- Journal of Non-Crystalline Solids, Vol. 321, Issue 1-2
Computational Thermodynamics Aided High-Entropy Alloy Design
journal, June 2012
- Zhang, Chuan; Zhang, Fan; Chen, Shuanglin
- JOM, Vol. 64, Issue 7
An understanding of high entropy alloys from phase diagram calculations
journal, June 2014
- Zhang, F.; Zhang, C.; Chen, S. L.
- Calphad, Vol. 45
Amorphization-induced surface electronic states modulation of cobaltous oxide nanosheets for lithium-sulfur batteries
journal, May 2021
- Li, Ruilong; Rao, Dewei; Zhou, Jianbin
- Nature Communications, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Works referencing / citing this record:
A thermodynamic study of corrosion behaviors for CoCrFeNi-based high-entropy alloys
journal, July 2018
- Zhang, Boliang; Zhang, Yi; Guo, S. M.
- Journal of Materials Science, Vol. 53, Issue 20
Microstructure and Mechanical Properties of (TiZrHf)50(NiCoCu)50 High Entropy Alloys
journal, July 2019
- Chen, Chih-Hsuan; Chen, Yue-Jin; Shen, Jia-Jyun
- Metals and Materials International
Elemental Distribution in CrNbTaTiW-C High Entropy Alloy Thin Films
journal, February 2019
- Shinde, Deodatta; Fritze, Stefan; Thuvander, Mattias
- Microscopy and Microanalysis, Vol. 25, Issue 2
Rare-earth high entropy alloys with hexagonal close-packed structure
journal, November 2018
- Qiao, J. W.; Bao, M. L.; Zhao, Y. J.
- Journal of Applied Physics, Vol. 124, Issue 19
Development and exploration of refractory high entropy alloys—A review
journal, June 2018
- Senkov, Oleg N.; Miracle, Daniel B.; Chaput, Kevin J.
- Journal of Materials Research, Vol. 33, Issue 19
A combinatorial approach for the synthesis and analysis of Al x Cr y Mo z NbTiZr high-entropy alloys: Oxidation behavior
journal, July 2018
- Waseem, Owais Ahmed; Auyeskhan, Ulanbek; Lee, Hyuck Mo
- Journal of Materials Research, Vol. 33, Issue 19
MoNbTaV Medium-Entropy Alloy
journal, May 2016
- Yao, Hongwei; Qiao, Jun-Wei; Gao, Michael
- Entropy, Vol. 18, Issue 5
Design of Light-Weight High-Entropy Alloys
journal, September 2016
- Feng, Rui; Gao, Michael; Lee, Chanho
- Entropy, Vol. 18, Issue 9
A Review of Multi-Scale Computational Modeling Tools for Predicting Structures and Properties of Multi-Principal Element Alloys
journal, February 2019
- Beyramali Kivi, Mohsen; Hong, Yu; Asle Zaeem, Mohsen
- Metals, Vol. 9, Issue 2