Criteria for Predicting the Formation of Single-Phase High-Entropy Alloys

By M. C. Troparevsky, James R. Morris, Paul R. C. Kent, A. Lupini, G. Malcolm Stocks. 2015

396 citations recorded by the source corpus.

High entropy alloys constitute a new class of materials whose very existence poses fundamental questions. Originally thought to be stabilized by the large entropy of mixing, these alloys have attracted attention due to their potential applications, yet no model capable of robustly predicting which combinations of elements will form a single-phase currently exists. Here we propose a model that, through the use of high-throughput computation of the enthalpies of formation of binary compounds, is able to confirm all known high-entropy alloys while rejecting similar alloys that are known to form multiple phases. Despite the increasing entropy, our model predicts that the number of potential single-phase multicomponent alloys decreases with an increasing number of components: out of more than two million possible 7-component alloys considered, fewer than twenty single-phase alloys are likely.

Subfields: Aerospace Engineering, Biomedical Engineering, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/221483526c25da5fc68eb7fd4124b43ef8cfedb4

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Citations in the corpus

Evaluation of microstructure and mechanical property variations in AlxCoCrFeNi high entropy alloys produced by a high-throughput laser deposition method (2017, neutral): “6 Al-Co (-19 kJ/mol), in comparison with those for Al-Cr (-10 kJ/mol) and Al-Fe (-11 kJ/mol) [19].”
High-entropy nanoparticles: Synthesis-structure-property relationships and data-driven discovery (2022, methodology): “Additionally, highthroughput computation has been demonstrated for phase prediction of multielemental compositions by following empirical rules derived from high-entropy materials (46, 73) or using calculation of phase diagram (CALPHAD) methods with largely reduced parameter spaces (105), both of wh”
The search for high entropy alloys: A high-throughput ab-initio approach (2017, background): “Finally, previously suggested descriptors [14, 15, 19, 20] did not produce many of the solid solutions predicted here, casting doubts on the capability of such descriptors to serve as effective searching tools.”
A New Thermodynamic Parameter to Predict Formation of Solid Solution or Intermetallic Phases in High Entropy Alloys (Postprint) (2016, background): “[16] (2015) proposed a model that, through the use of high-throughput computation of the enthalpies of formation of binary compounds, seemed to predict single-phase SS equiatomic HEAs.”
Hume-Rothery for HEA classification and self-organizing map for phases and properties prediction (2017, methodology): “Thus, more complex methods using other characteristics and parameters other than entropy of mixing and mismatch were proposed including lattice distortion, hardness and the total (VEC) or reduced (e/a) number of valence electrons [21-29].”
Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys (2019, methodology): “[68] investigated various compounds using information from existing DFT libraries and selected the compound with the lowest formation energy as exemplified in Fig.”
A critical review of high entropy alloys and related concepts (2016, methodology): “This trend is corroborated by later predictions using a different modeling approach [168] (Section 4.”
The fcc solid solution stability in the Co-Cr-Fe-Mn-Ni multi-component system (2017, neutral): “…take into account the Gibbs free energy minimization, some empirical models based on the Hume-Rothery rules consider the di ﬀ erences of atomic size and of electronegativities, the electron-to-atom ratio together with ∆ H mix and ∆ S mix values, which were derived from binary alloys data [7, 8].”
Extreme mixing in nanoscale transition metal alloys (2021, methodology): “To verify the nanoscale carbothermal reduction (CTR), we synthesized Mo nanoparticles under three different conditions: (1) high-temperature CTR (1800 K, 50 ms); (2) low-temperature CTR (800 K, 50 ms three times); and (3) high-temperature heating on an oxide substrate (SiO2, 1,800 K, 1 s).”