Themed collection High-entropy alloy nanostructures: from theory to application

Unsupervised machine learning is used to segment and quantify phase distributions in 6- and 7-element high-entropy sulfides from STEM-EDX experimental data. These methods are compared to conventional elemental mapping.

From elemental optical constants, we estimate HEA absorption and reflectance, then screen >10 000 solid–solution candidates using sustainability filters (CO₂ footprint, global production) to shortlist practical alloys.

We developed an automated continuous-flow reactor system capable of synthesising a wide variety of multi-element alloy nanoparticles (MEA NPs) under controlled solvothermal conditions (up to 400 °C and 35 MPa).

Nanocrystalline FeCoCuNbMo HEA was synthesised via high-energy mechanical alloying using a SPEX mill. XRD confirmed stable dual-phase solid solutions (Mo-based BCC and Cu-based FCC). Milling refined crystallite size, increased lattice strain, and produced porous equiaxed particles.

This paper attempts to summarise some of the fundamental discoveries we have made about the geography of multicomponent phase space and the wide range of complex new materials that we have found within it.

This study explores the corrosion properties of NbTaMoW and NbTaMoWV in FLiBe molten salt via density functional theory and ab initio molecular dynamics simulations.

Self-healing high-entropy oxides enable reversible metallic phase exsolution and dissolution under redox conditions.

The PtPdFeCoNi HEA nanoparticles show high ORR stability with minimal surface changes, while OER triggers formation of a redox-active Ni, Co, Fe-based (oxy)hydroxide that enhances kinetics, leading to a ΔE of 0.71 V showing enhanced OER/ORR activity.

STEM-EDX, HRTEM, SAED, XRD show CrFeCoNiCu phase structure tunable by pulse duration: ns-LAL yields amorphous, ps-LAL crystalline HEA NPs. XPS, CV reveal surface composition changes; material effects govern scalable LFL amorphization.

In this study, we employed DFT calculations combined with MC simulations and an MLIP to identify the optimal combination of descriptors in linear regression models to predict the stability of the C- or N-doped VNbMoTaWTiAl0.5 (BCC) HEA.

We investigate the effect of palladium incorporation on the electrochemical performance and structural durability of FeCoNiCu MEA nanoparticles.

FeCoNiCuPt HEA nanoparticles prepared by NaCl-assisted solid-state reaction. Hydrophobic and hydrophilic capping agents are used to control particle size growth, provide stability, and prevent agglomeration.

This study provides a new pathway to engineer nanocrystalline soft ferromagnetic CoMnFeNiGa HEAs with tailored properties across different length scales by controlling phase composition and nanoscale structure through synthesis and heat treatment.

High-throughput experimentation was used to generate a large dataset allowing derivation of composition–activity correlations across different compositionally complex electrocatalysts and reactions.

Adsorbate interactions facilitate the adsorption onto otherwise inaccessible sites as showcased here for the fully covered Pd(111) and Pd_0.97Ag_0.03(111).

Monte Carlo simulations of AgAuPdPtCu nanoalloys based on two many-body potentials reveal strong segregation of silver at the surface as well as segregated-to-mixed structural transition induced by increasing the composition of another element.

This study investigates the electrocatalytic performance of high-entropy alloy powders prepared with equimolar ratios of Ni, Cu, Mn, and W, with additional elements (Co, Fe, or Mo) introduced to optimize their activity for the HER and OER.

Processing-driven chemical ordering in a high entropy alloy governs nanoscale phase evolution and magnetic behavior, enabling tunable coercivity and dual magnetic transitions for cryogenic and multifunctional applications.

Segregation and melting properties of CoNiPt nanoparticles.

Neutron diffraction reveals chemical ordering more clearly than X-ray diffraction for compounds such as the high-entropy alloy AlCrTiV that potentially exhibit Heusler order.

Medium-throughput exploration of Pd–Ag–Au compositional space for ORR and the comparison between experimental and DFT calculation models.