Experimental investigations on the quinary interdiffusivities in diffusion couples of NiAlCoCr alloy/CoCrFeNi high-entropy alloys

Calphad ◽  
2022 ◽  
Vol 76 ◽  
pp. 102388
Juan Chen ◽  
Guomeng Xu ◽  
Jinkun Xiao ◽  
Lijun Zhang
2019 ◽  
Vol 22 ◽  
pp. 94-108
Mohammad Afikuzzaman ◽  
Irina V. Belova ◽  
Graeme E. Murch

High entropy alloys (HEAs) are composed of five or more principal elements with equal (or nearly equal) compositions. In this paper, interdiffusion phenomenon in the HEAs is investigated. Two composition dependent (as well as composition independent) interdiffusion matrices have been used for detailed studying of the diffusion behaviour in CoCrFeMnNi HEAs. These matrices are calculated according to the Darken and Manning formalisms and are used in combination with the explicit finite difference method (EFDM) to obtain interdiffusion profiles. First, the interdiffusion profiles are calculated for the case of the terminal binary diffusion couple. A significant difference in the composition profiles is found between predictions according to the Darken and Manning formalisms. Next, the interdiffusion problem in the 5-component alloy is addressed numerically by considering the interdiffusion coefficients as constant, independent of composition, in CoCrFeMnNi alloys for several diffusion couples (mainly quasi-binary and quasi-ternary). The simulated composition profiles are found to be in a very good agreement with the available experimental results [1, 2]. It should be pointed out that the independence on composition of the interdiffusion matrix should be used for diffusion couples under two conditions: relatively small changes in composition, and the non-zero/non-dilute terminal compositions. The composition dependent interdiffusion matrix should be used in the diffusion couple if the composition differences are large and/or zero/dilute terminal compositions. In this paper, the Darken and Manning formalisms are used for modelling the composition dependent interdiffusion matrices. The purpose of this modelling is to systematically investigate interdiffusion in CoCrFeMnNi alloys in diffusion couples with substantial changes in composition. The main application of the present research is in the prediction of possible interdiffusion profiles in the framework of the random alloy model.

2019 ◽  
Jack Pedersen ◽  
Thomas Batchelor ◽  
Alexander Bagger ◽  
Jan Rossmeisl

Using the high-entropy alloys (HEAs) CoCuGaNiZn and AgAuCuPdPt as starting points we provide a framework for tuning the composition of disordered multi-metallic alloys to control the selectivity and activity of the reduction of carbon dioxide (CO2) to highly reduced compounds. By combining density functional theory (DFT) with supervised machine learning we predicted the CO and hydrogen (H) adsorption energies of all surface sites on the (111) surface of the two HEAs. This allowed an optimization for the HEA compositions with increased likelihood for sites with weak hydrogen adsorption{to suppress the formation of molecular hydrogen (H2) and with strong CO adsorption to favor the reduction of CO. This led to the discovery of several disordered alloy catalyst candidates for which selectivity towards highly reduced carbon compounds is expected, as well as insights into the rational design of disordered alloy catalysts for the CO2 and CO reduction reaction.

2020 ◽  
Vol 2020 (4) ◽  
pp. 16-22
A.I. Ustinov ◽  
V.S. Skorodzievskii ◽  
S.A. Demchenkov ◽  
S.S. Polishchuk ◽  

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