Dataset Information

A map of single-phase high-entropy alloys.

ABSTRACT: High-entropy alloys have exhibited unusual materials properties. The stability of equimolar single-phase solid solution of five or more elements is supposedly rare and identifying the existence of such alloys has been challenging because of the vast chemical space of possible combinations. Herein, based on high-throughput density-functional theory calculations, we construct a chemical map of single-phase equimolar high-entropy alloys by investigating over 658,000 equimolar quinary alloys through a binary regular solid-solution model. We identify 30,201 potential single-phase equimolar alloys (5% of the possible combinations) forming mainly in body-centered cubic structures. We unveil the chemistries that are likely to form high-entropy alloys, and identify the complex interplay among mixing enthalpy, intermetallics formation, and melting point that drives the formation of these solid solutions. We demonstrate the power of our method by predicting the existence of two new high-entropy alloys, i.e. the body-centered cubic AlCoMnNiV and the face-centered cubic CoFeMnNiZn, which are successfully synthesized.

SUBMITTER: Chen W

PROVIDER: S-EPMC10199023 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

A map of single-phase high-entropy alloys.

Chen Wei W Hilhorst Antoine A Bokas Georgios G Gorsse Stéphane S Jacques Pascal J PJ Hautier Geoffroy G

Nature communications 20230519 1

High-entropy alloys have exhibited unusual materials properties. The stability of equimolar single-phase solid solution of five or more elements is supposedly rare and identifying the existence of such alloys has been challenging because of the vast chemical space of possible combinations. Herein, based on high-throughput density-functional theory calculations, we construct a chemical map of single-phase equimolar high-entropy alloys by investigating over 658,000 equimolar quinary alloys through ...[more]

PMID: 37208345

Similar Datasets

Project description:Previously, refractory high-entropy alloys (HEAs) with high crystallinity were synthesized using a configurable target without heat treatment. This study builds upon prior investigations to develop nonrefractory elemental HEAs with low crystallinity using a novel target system. Different targets with various elemental compositions, i.e., Co20Cr20Ni20Mn20Mo20 (target 1), Co30Cr15Ni25Mn15Mo15 (target 2), and Co15Cr25Cu20Mn20Ni20 (target 3), are designed to modify the phase structure. The elemental composition is varied to ensure face-centered cubic (FCC) or body-centered cubic (BCC) phase stabilization. In target 1, the FCC and BCC phases coexist, whereas targets 2 and 3 are characterized by a single FCC phase. Thin films based on targets 1 and 2 exhibit crystalline phases followed by annealing, as indicated by X-ray diffraction (XRD) and transmission electron microscopy (TEM) analyses. In contrast, target 3 yields crystalline thin films without any heat treatment. The thin-film coatings are classified based on the atomic size difference (δ). The δ value for the target with the elemental composition CoCrMoMnNi is 9.7, i.e., ≥6.6, corresponding to an HEA with an amorphous phase. However, the annealed thin film is considered a multiprincipal elemental alloy. In contrast, δ for the CoCrCuMnNi HEA is 5, i.e., ≤6.6, upon the substitution of Mo with Cu, and a solid solution phase is formed without any heat treatment. Thus, the degree of crystallinity can be controlled through heat treatment and the manipulation of δ in the absence of heat treatment. The XRD results clarify the crystallinity and phase structure, indicating the presence of FCC or a combination of FCC and BCC phases. The outcomes are consistent with those obtained through the analysis of the valence electron concentration based on X-ray photoelectron spectroscopy. Furthermore, a selected area electron diffraction analysis confirms the presence of both amorphous and crystalline structures in the HEA thin films. Additionally, phase evolution and segregation are observed at 500 °C.

Dataset Information

A map of single-phase high-entropy alloys.

Publications

A map of single-phase high-entropy alloys.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets