skip to main content
US FlagAn official website of the United States government
dot gov icon
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
https lock icon
Secure .gov websites use HTTPS
A lock ( lock ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

Attention:

The NSF Public Access Repository (PAR) system and access will be unavailable from 11:00 PM ET on Friday, July 11 until 2:00 AM ET on Saturday, July 12 due to maintenance. We apologize for the inconvenience.

Explore Research Products in the PAR
It may take a few hours for recently added research products to appear in PAR search results.


  • NSF Public Access
  • Search Results
  • Insights on phase formation from thermodynamic calculations and machine learning of 2436 experimentally measured high entropy alloys
Title: Insights on phase formation from thermodynamic calculations and machine learning of 2436 experimentally measured high entropy alloys
Both CALPHAD (CALculation of PHAse Diagrams) and machine-learning (ML) approaches were employed to analyze the phase formation in 2,436 experimentally measured high entropy alloy (HEA) compositions consisting of various quinary mixtures of Al, Co, Cr, Cu, Fe, Mn, and Ni. CALPHAD was found to have good capabilities in predicting the BCC/B2 and FCC phase formation for the 1,761 solid-solution-only compositions, excluding HEAs containing an amorphous phase (AM) or/and intermetallic compound (IM). Phase selection rules were examined systematically using several parameters and it revealed that valency electron concentration (VEC) < 6.87 and VEC > 9.16 are the conditions for the formation of single-phase BCC/B2 and FCC, respectively; and CALPHAD could predict this with essentially 100% accuracy. Both CALPHAD predictions and experimental observations show that more BCC/B2 alloys are formed over FCC alloys as the atomic size difference between the elements increases. Four machine learning (ML) algorithms, decision tree (DT), k-nearest neighbor (KNN), support vector machine (SVM), and artificial neural network (ANN), were employed to study the phase selection rules for two different datasets, one consisting of 1,761 solid-solution (SS) HEAs without AM and/or IM phases, and the other set consisting of all the 2,436 HEA compositions. Cross validation (CV) was performed to optimize the ML models and the CV accuracies are found to be 91.4%, 93.1%, 90.2%, 89.1% for DT, KNN, SVM, and ANN respectively in predicting the formation of BCC/B2, BCC/B2 + FCC, and FCC; and 93.6%, 93.3%, 95.5%, 92.7% for DT, KNN, SVM, and ANN respectively in predicting SS, AM, SS + AM, and IM phases. Sixty-six experimental bulk alloys with SS structures are predicted with trained ANN model, and the accuracy reaches 81.8%. VEC is found to be most important parameter in phase prediction for BCC/B2, BCC/B2 + FCC, and FCC phases. Electronegativity difference and FCC-BCC-index (FBI) are the two additional dominating features in determining the formation of SS, AM, SS + AM, and IM. A separation line ΔH_mix=28.97×VEC-246.77 was found in the VEC-vs-ΔH_mix plot to predict the formation of single-phase BCC/B2 or FCC with a 96.2% accuracy (ΔH_mix = mixing enthalpy). These insights will be very valuable for designing HEAs with targeted crystal structures.  more » « less
Award ID(s):
2004979
PAR ID:
10485156
Author(s) / Creator(s):
; ;
Publisher / Repository:
Elsevier
Date Published:
Journal Name:
Journal of Alloys and Compounds
Volume:
915
Issue:
C
ISSN:
0925-8388
Page Range / eLocation ID:
165173
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
More Like this
  1. ; ; ; ; ; ; ; ; (, Scripta Materialia)
    A computational thermodynamics approach has been employed to design CoCrFeMnNi-based medium- and high- entropy alloys (M/HEAs) with systematically varied compositions (Co((80-X)/2)Cr((80-X)/2)FeXMn10Ni10 with x = 30, 40, and 50 at.%) and phase stability. Since the formation of sigma phase, usually brittle and undesirable, is a common concern, when this class of alloys is subjected to elevated temperatures (600–1000 ◦C), predicting its formation becomes essential. Thus, its formation and the phase equilibria were studied using the CALPHAD method, and two empirical methods, namely, valence electron concentration (VEC) and paired sigma-forming element (PSFE). Isothermal aging treatments at 900–1100 ◦C for 20 h were performed, since CALPHAD and VEC/PSFE predictions diverged. Both prediction methods were compared with experimental characterization by a combination of scanning electron microscopy and high-energy synchrotron X-ray diffraction. The predictions from the VEC/PSFE and CALPHAD calculations (depending on the database used) were shown to be quite accurate. 
    more » « less
  2. ; ; ; ; (, APL Materials)
    AlxCoCrFeNi High Entropy Alloys (HEAs), also referred to as multiprincipal element alloys, have attracted significant interest due to their promising mechanical and structural properties. Despite these attributes, AlxCoCrFeNi HEAs are susceptible to phase separation, forming a wide range of secondary phases upon aging, including NiAl–B2 and Cr-rich phases. Controlling the formation of these phases will enable the design of age-hardenable alloys with optimized corrosion resistance. In this study, we examine the critical role of Al additions and their concentration on the stability of the CoCrFeNi base alloy, uncovering the connections between Al composition and the resulting microstructure. Addition of 0.1 mol fraction of Al destabilizes the single-phase microstructure and results in the formation of Cr-rich body-centered-cubic (bcc) phases. Increasing the composition of Al (0.3–0.5 mol fraction) results in the formation of more complex coprecipitates, NiAl–B2 and Cr-rich bcc. Interestingly, we find that the increase of the Al content stimulates the formation of NiAl–B2 phases, increases the overall density of secondary phases, and influences the content of Cr in Cr-rich bcc phases. Density functional theory calculations of simple decomposition reactions of AlxCoCrFeNi HEAs corroborate the tendency for precipitate formation of these phases upon increased Al composition. Additionally, these calculations support previous results, indicating the base CoCrFeNi alloy to be unstable at low temperature. This work provides a foundation for predictive understanding of phase evolution, opening the window toward designing innovative alloys for targeted applications. 
    more » « less
  3. ; ; (, Metals)
    High-entropy alloys (HEAs) prefer to form single-phase solid solutions (body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal closed-packed (HCP)) due to their high mixing entropy. In this paper, we systematically review the mechanical behaviors and properties (such as oxidation and corrosion) of BCC-structured HEAs. The mechanical properties at room temperature and high temperatures of samples prepared by different processes (including vacuum arc-melting, powder sintering and additive manufacturing) are compared, and the effect of alloying on the mechanical properties is analyzed. In addition, the effects of HEA preparation and compositional regulation on corrosion resistance, and the application of high-throughput techniques in the field of HEAs, are discussed. To conclude, alloy development for BCC-structured HEAs is summarized. 
    more » « less
  4. ; ; (, Entropy)
    The microstructure, Vickers hardness, and compressive properties of novel low-activation VCrFeTaxWx (x = 0.1, 0.2, 0.3, 0.4, and 1) high-entropy alloys (HEAs) were studied. The alloys were fabricated by vacuum-arc melting and the characteristics of these alloys were explored. The microstructures of all the alloys exhibited a typical morphology of dendritic and eutectic structures. The VCrFeTa0.1W0.1 and VCrFeTa0.2W0.2 alloys are essentially single phase, consisting of a disordered body-centered-cubic (BCC) phase, whereas the VCrFeTa0.2W0.2 alloy contains fine, nanoscale precipitates distributed in the BCC matrix. The lattice parameters and compositions of the identified phases were investigated. The alloys have Vickers hardness values ranging from 546 HV0.2 to 1135 HV0.2 with the x ranging from 0.1 to 1, respectively. The VCrFeTa0.1W0.1 and VCrFeTa0.2W0.2 alloys exhibit compressive yield strengths of 1341 MPa and 1742 MPa, with compressive plastic strains of 42.2% and 35.7%, respectively. VCrFeTa0.1W0.1 and VCrFeTa0.2W0.2 alloys have excellent hardness after annealing for 25 h at 600–1000 °C, and presented compressive yield strength exceeding 1000 MPa with excellent heat-softening resistance at 600–800 °C. By applying the HEA criteria, Ta and W additions into the VCrFeTaW are proposed as a family of candidate materials for fusion reactors and high-temperature structural applications. 
    more » « less
  5. ; ; ; (, Metals)
    The empirical parameters of mixing enthalpy (ΔHmix), mixing entropy (ΔSmix), atomic radius difference (δ), valence electron concentration (VEC), etc., are used in this study to design a depleted uranium high-entropy alloy (HEA). X-ray diffraction (XRD), scanning electron microscopy (SEM), and transmission electron microscopy (TEM) were used to assess the phase composition. Compression and hardness tests were conducted to select alloy constituents with outstanding mechanical properties. Based on the experimental results, the empirical criteria of HEAs are an effective means to develop depleted uranium high-entropy alloys (DUHEAs). Finally, we created UNb0.5Zr0.5Mo0.5 and UNb0.5Zr0.5Ti0.2Mo0.2 HEAs with outstanding all-round characteristics. Both alloys were composed of a single BCC structure. The hardness and strength of UNb0.5Zr0.5Mo0.5 and UNb0.5Zr0.5Ti0.2Mo0.2 were 305 HB and 1452 MPa, and 297 HB and 1157 MPa, respectively. 
    more » « less
  • Citation Formats
  • MLA
  • APA
  • Chicago
  • BibTeX
  • Save / Share this Record
  • Send to Email