Phase transition and nanomechanical properties of refractory high-entropy alloy thin films: effects of co-sputtering Mo and W on a TiZrHfNbTa system

Abstract

Refractory high-entropy alloys (RHEAs) that consist of multiple principal refractory elements have attracted significant attention due to their many interesting and useful properties for structural applications. However, so far, a...

Deformation mechanisms based on the multiscale molecular dynamics of a gradient TA1 titanium alloy

“…It is worth noting that although the model scale is limited to the nanometer level, existing research clearly indicates that molecular dynamics remains a powerful tool for studying plastic deformation mechanisms. [38][39][40] The TA1 gradient polycrystalline model is established using open-source software (Atomsk). 41 The model size is 305.1720 × 305.1720 × 800 Å 3 .…”

Review on mechanical and functional properties of refractory high-entropy alloy films by magnetron sputtering

“…Cheng et al [68] have produced two RHEFs by co-sputtering Mo or W with TiZrHfNbTa. The addition of Mo or W in the film leads to hardness increasing.…”

High-entropy alloy catalysts: high-throughput and machine learning-driven design

“…As opposed to SACs, which have the simplest active site, high-entropy alloy (HEA) catalysts have more complex active sites due to their large compositional space and diverse atomic arrangements [13] . HEAs are composed of five or more elemental components in near-equimolar ratios and were first reported by Cantor and Yeh in 2004 [14,15] . Due to their rich compositional and configurational spaces, some novel HEAs with specific mechanical properties have been designed and synthesized by direct current magnetron co-sputtering [16,17] .…”

“…Although HEAs have demonstrated excellent catalytic performance for various catalytic reactions, such as the HER, oxygen reduction reaction (ORR), oxygen evolution reaction (OER), CO 2 reduction reaction (CO 2 RR), MOR and ammonia decomposition reaction, their structure-property-performance relationships are still ambiguous due to the complex active sites of HEA catalysts. A HEA with a face-centered cubic (FCC) structure containing five elements should have 5 10 = 9,765,625 active sites on its (111) surface when only the top site (one atom) and the nearest neighbor atoms (nine atoms) are considered active centers, while it should be 5 15 and 5 18 -5 19 for bridge (two active atoms + 13 neighbor atoms) and hollow (hollow-FCC: three active atoms + 15 neighbor atoms; hollow-hexagonal-closed packed (HCP): three active atoms + 16 neighbor atoms) sites, respectively. Herein, symmetry was not considered for calculating the number of active sites since there is no symmetry on HEA surfaces when considering second nearest neighbor atoms.…”