Revisit the VEC rule in high entropy alloys (HEAs) with high-throughput CALPHAD approach and its applications for material design-A case study with Al–Co–Cr–Fe–Ni system

Yang, Songge; Lu, Jun; Xing, Fangzhou; Zhang, Lijun; Zhong, Yu

doi:10.1016/j.actamat.2020.03.039

Revisit the VEC rule in high entropy alloys (HEAs) with high-throughput CALPHAD approach and its applications for material design-A case study with Al–Co–Cr–Fe–Ni system

Journal Article · Sat Apr 11 00:00:00 EDT 2020 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2020.03.039· OSTI ID:1669890

^[1]; Lu, Jun ^[2]; Xing, Fangzhou ^[3]; Zhang, Lijun ^[4]; ^[2]

Worcester Polytechnic Institute, MA (United States); Worcester Polytechnic Institute
Worcester Polytechnic Institute, MA (United States)
Worcester Polytechnic Institute, MA (United States); Central South University, Hunan (China)
Central South University, Hunan (China)

Valence electron concentration (VEC) was treated as a useful parameter to predict solid solution phases, and the VEC rule was proposed for high entropy alloys (HEAs). However, this empirical rule has its limitations, which restricts its applications for phase predictions in HEAs. In this paper, we revisited the empirical VEC rule with the HT-CALPHAD approach in the Al–Co–Cr–Fe–Ni system. Our investigation showed that more than 90% compositions are observed to have BCC structures when 5.7≤VEC≤7.2 and we got 100% FCC structures when VEC≥8.4. Meanwhile, we proposed a data screening procedure to classify and discover the new HEAs. The concepts of average density (ρHEA), highest BCC/FCC temperatures ($$T$$ $$^{max}_{BCC/FCC}$$), and temperature ranges (ΔT_BCC/FCC) were introduced as useful data screening criteria to down-screen the candidate alloy compositions for specific engineering applications. In the current work, we have identified three HEA categories (refractory BCC HEAs, light-weight BCC HEA and refractory FCC HEAs) in the Al–Co–Cr–Fe–Ni system and proposed the best candidate in each group. Here, our investigation showed the HEA non-equiatomic composition space provides ample opportunities for the discovery of the next-generation HEAs.

View Accepted Manuscript (DOE)

Research Organization:: Florida International University, Miami, FL (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: FE0030585

OSTI ID:: 1669890

Alternate ID(s):: OSTI ID: 1617246
OSTI ID: 1878435

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 192; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (44)

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes Yeh, J.-W.; Chen, S.-K.; Lin, S.-J. Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303 https://doi.org/10.1002/adem.200300567	journal	May 2004
Phase Stability of Low-Density, Multiprincipal Component Alloys Containing Aluminum, Magnesium, and Lithium Yang, X.; Chen, S. Y.; Cotton, J. D. JOM, Vol. 66, Issue 10 https://doi.org/10.1007/s11837-014-1059-z	journal	July 2014
Thermo-Calc & DICTRA, computational tools for materials science Andersson, J-O; Helander, Thomas; Höglund, Lars Calphad, Vol. 26, Issue 2 https://doi.org/10.1016/S0364-5916(02)00037-8	journal	June 2002
Phase stability in high entropy alloys: Formation of solid-solution phase or amorphous phase Guo, Sheng; Liu, C. T. Progress in Natural Science: Materials International, Vol. 21, Issue 6 https://doi.org/10.1016/S1002-0071(12)60080-X	journal	December 2011
Lattice distortion in a strong and ductile refractory high-entropy alloy Lee, Chanho; Song, Gian; Gao, Michael C. Acta Materialia, Vol. 160 https://doi.org/10.1016/j.actamat.2018.08.053	journal	November 2018
Phase selection motifs in High Entropy Alloys revealed through combinatorial methods: Large atomic size difference favors BCC over FCC Kube, Sebastian Alexander; Sohn, Sungwoo; Uhl, David Acta Materialia, Vol. 166 https://doi.org/10.1016/j.actamat.2019.01.023	journal	March 2019
Thermodynamics of concentrated solid solution alloys Gao, M. C.; Zhang, C.; Gao, P. Current Opinion in Solid State and Materials Science, Vol. 21, Issue 5 https://doi.org/10.1016/j.cossms.2017.08.001	journal	October 2017
Microstructure and mechanical property of a novel ReMoTaW high-entropy alloy with high density Wei, Qinqin; Shen, Qiang; Zhang, Jian International Journal of Refractory Metals and Hard Materials, Vol. 77 https://doi.org/10.1016/j.ijrmhm.2018.05.006	journal	December 2018
Evolution of microstructure, hardness, and corrosion properties of high-entropy Al0.5CoCrFeNi alloy Lin, Chun-Ming; Tsai, Hsien-Lung Intermetallics, Vol. 19, Issue 3 https://doi.org/10.1016/j.intermet.2010.10.008	journal	March 2011
Effects of Al addition on the microstructure and mechanical property of AlxCoCrFeNi high-entropy alloys Wang, Woei-Ren; Wang, Wei-Lin; Wang, Shang-Chih Intermetallics, Vol. 26 https://doi.org/10.1016/j.intermet.2012.03.005	journal	July 2012
Enhanced mechanical properties of HfMoTaTiZr and HfMoNbTaTiZr refractory high-entropy alloys Juan, Chien-Chang; Tsai, Ming-Hung; Tsai, Che-Wei Intermetallics, Vol. 62 https://doi.org/10.1016/j.intermet.2015.03.013	journal	July 2015
Microstructure and tensile behaviors of FCC Al0.3CoCrFeNi high entropy alloy Shun, Tao-Tsung; Du, Yu-Chin Journal of Alloys and Compounds, Vol. 479, Issue 1-2 https://doi.org/10.1016/j.jallcom.2008.12.088	journal	June 2009
Microstructure and mechanical property of as-cast, -homogenized, and -deformed AlxCoCrFeNi (0≤x≤2) high-entropy alloys Kao, Yih-Farn; Chen, Ting-Jie; Chen, Swe-Kai Journal of Alloys and Compounds, Vol. 488, Issue 1 https://doi.org/10.1016/j.jallcom.2009.08.090	journal	November 2009
Electrical, magnetic, and Hall properties of AlxCoCrFeNi high-entropy alloys Kao, Yih-Farn; Chen, Swe-Kai; Chen, Ting-Jie Journal of Alloys and Compounds, Vol. 509, Issue 5 https://doi.org/10.1016/j.jallcom.2010.10.210	journal	February 2011
Phases, microstructure and mechanical properties of AlxCoCrFeNi high-entropy alloys at elevated temperatures Wang, Woei-Ren; Wang, Wei-Lin; Yeh, Jien-Wei Journal of Alloys and Compounds, Vol. 589 https://doi.org/10.1016/j.jallcom.2013.11.084	journal	March 2014
Effect of Al on structure and mechanical properties of Fe-Mn-Cr-Ni-Al non-equiatomic high entropy alloys with high Fe content Stepanov, N. D.; Shaysultanov, D. G.; Chernichenko, R. S. Journal of Alloys and Compounds, Vol. 770 https://doi.org/10.1016/j.jallcom.2018.08.093	journal	January 2019
Corrosion behavior of FeCoNiCrCux high-entropy alloys in 3.5% sodium chloride solution Hsu, Yu-Jui; Chiang, Wen-Chi; Wu, Jiann-Kuo Materials Chemistry and Physics, Vol. 92, Issue 1 https://doi.org/10.1016/j.matchemphys.2005.01.001	journal	July 2005
Prediction of high-entropy stabilized solid-solution in multi-component alloys Yang, X.; Zhang, Y. Materials Chemistry and Physics, Vol. 132, Issue 2-3 https://doi.org/10.1016/j.matchemphys.2011.11.021	journal	February 2012
Microstructure and mechanical properties of Cr-rich Co-Cr-Fe-Ni high entropy alloys designed by valence electron concentration Fang, Wei; Yu, Haoyang; Chang, Ruobin Materials Chemistry and Physics, Vol. 238 https://doi.org/10.1016/j.matchemphys.2019.121897	journal	December 2019
Alloying behavior, microstructure and mechanical properties in a FeNiCrCo0.3Al0.7 high entropy alloy Chen, Weiping; Fu, Zhiqiang; Fang, Sicong Materials & Design, Vol. 51 https://doi.org/10.1016/j.matdes.2013.04.061	journal	October 2013
Microstructure and mechanical properties of refractory MoNbHfZrTi high-entropy alloy Guo, N. N.; Wang, L.; Luo, L. S. Materials & Design, Vol. 81 https://doi.org/10.1016/j.matdes.2015.05.019	journal	September 2015
Effect of Al/Ni ratio, heat treatment on phase transformations and microstructure of AlxFeCoCrNi2−x (x=0.3, 1) high entropy alloys Sistla, Harihar Rakshit; Newkirk, Joseph. W.; Frank Liou, F. Materials & Design, Vol. 81 https://doi.org/10.1016/j.matdes.2015.05.027	journal	September 2015
Understanding phase stability of Al-Co-Cr-Fe-Ni high entropy alloys Zhang, Chuan; Zhang, Fan; Diao, Haoyan Materials & Design, Vol. 109 https://doi.org/10.1016/j.matdes.2016.07.073	journal	November 2016
Microstructural development in equiatomic multicomponent alloys Cantor, B.; Chang, I. T. H.; Knight, P. Materials Science and Engineering: A, Vol. 375-377 https://doi.org/10.1016/j.msea.2003.10.257	journal	July 2004
Effect of Co content on phase formation and mechanical properties of (AlCoCrFeNi)100-Co high-entropy alloys Qin, Gang; Xue, Wentian; Fan, Chenglei Materials Science and Engineering: A, Vol. 710 https://doi.org/10.1016/j.msea.2017.10.088	journal	January 2018
Effect of Al content and cold rolling on the microstructure and mechanical properties of Al5Cr12Fe35Mn28Ni20 high-entropy alloy Elkatatny, Sally; Gepreel, Mohamed A. H.; Hamada, Atef Materials Science and Engineering: A, Vol. 759 https://doi.org/10.1016/j.msea.2019.05.056	journal	June 2019
Microstructures and properties of high-entropy alloys Zhang, Yong; Zuo, Ting Ting; Tang, Zhi Progress in Materials Science, Vol. 61 https://doi.org/10.1016/j.pmatsci.2013.10.001	journal	April 2014
Precipitation behavior of AlxCoCrFeNi high entropy alloys under ion irradiation Yang, Tengfei; Xia, Songqin; Liu, Shi Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep32146	journal	August 2016
B2 structure of high-entropy alloys with addition of Al Li, C.; Zhao, M.; Li, J. C. Journal of Applied Physics, Vol. 104, Issue 11 https://doi.org/10.1063/1.3032900	journal	December 2008
Effect of valence electron concentration on stability of fcc or bcc phase in high entropy alloys Guo, Sheng; Ng, Chun; Lu, Jian Journal of Applied Physics, Vol. 109, Issue 10 https://doi.org/10.1063/1.3587228	journal	May 2011
High-Entropy Alloys: A Critical Review Tsai, Ming-Hung; Yeh, Jien-Wei Materials Research Letters, Vol. 2, Issue 3 https://doi.org/10.1080/21663831.2014.912690	journal	April 2014
A Novel Low-Density, High-Hardness, High-entropy Alloy with Close-packed Single-phase Nanocrystalline Structures Youssef, Khaled M.; Zaddach, Alexander J.; Niu, Changning Materials Research Letters, Vol. 3, Issue 2 https://doi.org/10.1080/21663831.2014.985855	journal	December 2014
A second criterion for sigma phase formation in high-entropy alloys Tsai, Ming-Hung; Chang, Keng-Che; Li, Jian-Hong Materials Research Letters, Vol. 4, Issue 2 https://doi.org/10.1080/21663831.2015.1121168	journal	December 2015
Ab initio study of Al _x MoNbTiV high-entropy alloys Cao, Peiyu; Ni, Xiaodong; Tian, Fuyang Journal of Physics: Condensed Matter, Vol. 27, Issue 7 https://doi.org/10.1088/0953-8984/27/7/075401	journal	February 2015
Creep resistance and strain-rate sensitivity of a CoCrFeNiAl _0.3 high-entropy alloy by nanoindentation Ma, S. G. Materials Research Express, Vol. 6, Issue 12 https://doi.org/10.1088/2053-1591/ab52c7	journal	November 2019
Structural stability of NiCoFeCrAl x high-entropy alloy from ab initio theory Tian, Fuyang; Delczeg, Lorand; Chen, Nanxian Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085128	journal	August 2013
Local lattice distortion in high-entropy alloys Song, Hongquan; Tian, Fuyang; Hu, Qing-Miao Physical Review Materials, Vol. 1, Issue 2 https://doi.org/10.1103/PhysRevMaterials.1.023404	journal	July 2017
Outstanding radiation resistance of tungsten-based high-entropy alloys El-Atwani, O.; Li, N.; Li, M. Science Advances, Vol. 5, Issue 3 https://doi.org/10.1126/sciadv.aav2002	journal	March 2019
Guidelines in predicting phase formation of high-entropy alloys Zhang, Y.; Lu, Z. P.; Ma, S. G. MRS Communications, Vol. 4, Issue 2 https://doi.org/10.1557/mrc.2014.11	journal	April 2014
Classification of Bulk Metallic Glasses by Atomic Size Difference, Heat of Mixing and Period of Constituent Elements and Its Application to Characterization of the Main Alloying Element Takeuchi, Akira; Inoue, Akihisa MATERIALS TRANSACTIONS, Vol. 46, Issue 12 https://doi.org/10.2320/matertrans.46.2817	journal	January 2005
Recent progress in high-entropy alloys Yeh, Jien-Wei Annales de Chimie Science des Matériaux, Vol. 31, Issue 6 https://doi.org/10.3166/acsm.31.633-648	journal	December 2006
FCC and BCC equivalents in as-cast solid solutions of Al _x Co _y Cr _z Cu _0.5 Fe _v Ni _w high-entropy alloys Ke, Guan-Yu; Chen, Guan-Yu; Hsu, Tung Annales de Chimie Science des Matériaux, Vol. 31, Issue 6 https://doi.org/10.3166/acsm.31.669-684	journal	December 2006
Industrial development of high-entropy alloys wu, Wei-Hong; Yang, Chih-Chao; Yeh, Jien-Wei Annales de Chimie Science des Matériaux, Vol. 31, Issue 6 https://doi.org/10.3166/acsm.31.737-747	journal	December 2006
The BCC/B2 Morphologies in AlxNiCoFeCr High-Entropy Alloys Ma, Yue; Jiang, Beibei; Li, Chunling Metals, Vol. 7, Issue 2 https://doi.org/10.3390/met7020057	journal	February 2017

Similar Records

Revisit the VEC criterion in high entropy alloys (HEAs) with high-throughput ab initio calculations: A case study with Al-Co-Cr-Fe-Ni system

Journal Article · Wed May 18 00:00:00 EDT 2022 · Journal of Alloys and Compounds · OSTI ID:1878472

The Novel Hybrid Ab Initio Model of High-Performance Structural Alloys Design for Fossil Energy Power Plants

Technical Report · Tue Sep 01 00:00:00 EDT 2020 · OSTI ID:1688397

Related Subjects

36 MATERIALS SCIENCE
CALPHAD
High entropy alloys
High-throughput
Material design
Phase stability
VEC rule

Revisit the VEC rule in high entropy alloys (HEAs) with high-throughput CALPHAD approach and its applications for material design-A case study with Al–Co–Cr–Fe–Ni system

Citation Formats

References (44)

Similar Records

Related Subjects