Visualizing temperature-dependent phase stability in high entropy alloys

被引:23
作者
Evans, Daniel [1 ]
Chen, Jiadong [1 ]
Bokas, George [2 ]
Chen, Wei [2 ]
Hautierz, Geoffroy [2 ,3 ]
Sun, Wenhao [1 ]
机构
[1] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA
[2] UCLouvain, Inst Condensed Matter & Nanosci IMCN, Louvain La Neuve, Belgium
[3] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA
关键词
MICROSTRUCTURE; PREDICTION; SELECTION; DESIGN;
D O I
10.1038/s41524-021-00626-1
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
High entropy alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. In the design of HEAs, great emphasis is placed on identifying thermodynamic conditions for single-phase and multi-phase stability regions, but this process is hindered by the difficulty of navigating stability relationships in high-component spaces. Traditional phase diagrams use barycentric coordinates to represent composition axes, which require (N - 1) spatial dimensions to represent an N-component system, meaning that HEA systems with N > 4 components cannot be readily visualized. Here, we propose forgoing barycentric composition axes in favor of two energy axes: a formation-energy axis and a 'reaction energy' axis. These Inverse Hull Webs offer an information-dense 2D representation that successfully captures complex phase stability relationships in N >= 5 component systems. We use our proposed diagrams to visualize the transition of HEA solid-solutions from high-temperature stability to metastability upon quenching, and identify important thermodynamic features that are correlated with the persistence or decomposition of metastable HEAs.
引用
收藏
页数:9
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  • [1] Network analysis of synthesizable materials discovery
    Aykol, Muratahan
    Hegde, Vinay I.
    Hung, Linda
    Suram, Santosh
    Herring, Patrick
    Wolverton, Chris
    Hummelshoj, Jens S.
    [J]. NATURE COMMUNICATIONS, 2019, 10 (1)
  • [2] New tolerance factor to predict the stability of perovskite oxides and halides
    Bartel, Christopher J.
    Sutton, Christopher
    Goldsmith, Bryan R.
    Ouyang, Runhai
    Musgrave, Charles B.
    Ghiringhelli, Luca M.
    Scheffler, Matthias
    [J]. SCIENCE ADVANCES, 2019, 5 (02)
  • [3] Unveiling the thermodynamic driving forces for high entropy alloys formation through big data ab initio analysis
    Bokas, G. B.
    Chen, W.
    Hilhorst, A.
    Jacques, P. J.
    Gorsse, S.
    Hautier, G.
    [J]. SCRIPTA MATERIALIA, 2021, 202 (202)
  • [4] Microstructural development in equiatomic multicomponent alloys
    Cantor, B
    Chang, ITH
    Knight, P
    Vincent, AJB
    [J]. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2004, 375 : 213 - 218
  • [5] Effects of aluminum on microstructure and compressive properties of Al-Cr-Fe-Ni eutectic multi-component alloys
    Chen, X.
    Qi, J. Q.
    Sui, Y. W.
    He, Y. Z.
    Wei, F. X.
    Meng, Q. K.
    Sun, Z.
    [J]. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2017, 681 : 25 - 31
  • [6] CORTES C, 1995, MACH LEARN, V20, P273, DOI 10.1023/A:1022627411411
  • [7] Materials property prediction for limited datasets enabled by feature selection and joint learning with MODNet
    De Breuck, Pierre-Paul
    Hautier, Geoffroy
    Rignanese, Gian-Marco
    [J]. NPJ COMPUTATIONAL MATERIALS, 2021, 7 (01)
  • [8] Semiconducting High-Entropy Chalcogenide Alloys with Ambi-ionic Entropy Stabilization and Ambipolar Doping
    Deng, Zihao
    Olvera, Alan
    Casamento, Joseph
    Lopez, Juan S.
    Williams, Logan
    Lu, Ruiming
    Shi, Guangsha
    Poudeu, Pierre F. P.
    Kioupakis, Emmanouil
    [J]. CHEMISTRY OF MATERIALS, 2020, 32 (14) : 6070 - 6077
  • [9] Fitzgerel R.K., 1960, Journal of Chemical Education, V37, P545, DOI DOI 10.1021/ED037P545
  • [10] Materials selection considerations for high entropy alloys
    Fu, X.
    Schuh, C. A.
    Olivetti, E. A.
    [J]. SCRIPTA MATERIALIA, 2017, 138 : 145 - 150