Surface segregation in Cr-Mn-Fe-Co-Ni high entropy alloys

Surface chemistry and diffusion of trace and alloying elements during in vacuum thermal deoxidation of stainless steel

“…Here, it can be noted that previous ab initio calculations of alloy compounds have found that while Ni segregation in metallic alloys can be favorable at room temperature, this trend starts to reverse at higher temperatures 29 . Another similar study 30 has found that the presence of O strongly influences the segregation of Cr at room temperature, leading to the segregation and high abundance of Cr.…”

Bayesian Optimization of High‐Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction**

“…[17] However,a st he number of constituent elements increases,t he number of possible compositions grows combinatorially large and individual point testing cannot be accomplished within realistic time scales (see Modeling the catalytic activity of highly diverse and complex surfaces is still in its infancy with only af ew studies conducted, [1,3,4,20,21] and modeling of other aspects relevant for catalysis,such as surface stability under reaction conditions,is also being investigated. [22,23] We propose away to estimate the number of experiments needed using am odel that has been found to correctly predict experimental trends for electrocatalytic ORR across hundreds of different alloy compositions within the Ag-Ir-Pd-Pt-Ru system. [4] Because of that, we expect the model to reproduce the complexity of an equivalent experimental search, and therefore be likely suitable as ap roxy for substituting most of the necessary experiments by simulations.B ys ampling alloy compositions from the model, the number of experiments needed for future composition optimizations can thus be estimated.…”

“…Modeling the catalytic activity of highly diverse and complex surfaces is still in its infancy with only a few studies conducted,[ 1 , 3 , 4 , 20 , 21 ] and modeling of other aspects relevant for catalysis, such as surface stability under reaction conditions, is also being investigated. [ 22 , 23 ] We propose a way to estimate the number of experiments needed using a model that has been found to correctly predict experimental trends for electrocatalytic ORR across hundreds of different alloy compositions within the Ag‐Ir‐Pd‐Pt‐Ru system. [4] Because of that, we expect the model to reproduce the complexity of an equivalent experimental search, and therefore be likely suitable as a proxy for substituting most of the necessary experiments by simulations.…”

Bayesian Optimization of High‐Entropy Alloy Compositions for Electrocatalytic Oxygen Reduction**

“…Modeling the catalytic activity of highly diverse and complex surfaces is still in its infancy with only a few studies conducted, [1, 3, 4, 20, 21] and modeling of other aspects relevant for catalysis, such as surface stability under reaction conditions, is also being investigated [22, 23] . We propose a way to estimate the number of experiments needed using a model that has been found to correctly predict experimental trends for electrocatalytic ORR across hundreds of different alloy compositions within the Ag‐Ir‐Pd‐Pt‐Ru system [4] .…”