scholarly journals Core effect of local atomic configuration and design principles in AlxCoCrFeNi high-entropy alloys

2020 ◽  
Vol 178 ◽  
pp. 181-186 ◽  
Author(s):  
Yu-Chia Yang ◽  
Cuixia Liu ◽  
Chun-Yu Lin ◽  
Zhenhai Xia
Keyword(s):  
Design Principles ◽  
High Entropy Alloys ◽  
Atomic Configuration ◽  
High Entropy ◽  
Local Atomic Configuration

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions

2019 ◽  
Author(s):  
Jack Pedersen ◽  
Thomas Batchelor ◽  
Alexander Bagger ◽  
Jan Rossmeisl
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Hydrogen Adsorption ◽  
Co Adsorption ◽  
Reduction Reaction ◽  
Supervised Machine Learning ◽  
High Entropy Alloys ◽  
High Entropy ◽  
Co Reduction ◽  
Disordered Alloy

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.

Effect of the structure of vacuum condensates of high entropy alloys of Cr–Fe–Co–Ni–Cu system on their mechanical properties

2020 ◽  
Vol 2020 (4) ◽  
pp. 16-22
Author(s):  
A.I. Ustinov ◽  
◽  
V.S. Skorodzievskii ◽  
S.A. Demchenkov ◽  
S.S. Polishchuk ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
High Entropy Alloys ◽  
High Entropy ◽  
Vacuum Condensates

Local Lattice Distortion and Chemical Short Range Order in High Entropy Alloys

2020 ◽  
Author(s):  
Yuan-Yuan Tan ◽  
Ming-Yao Su ◽  
Zhou-Can Xie ◽  
Zhong-Jun Chen ◽  
Yu Gong ◽  
...  
Keyword(s):  
Short Range ◽  
Short Range Order ◽  
Lattice Distortion ◽  
Range Order ◽  
High Entropy Alloys ◽  
Local Lattice Distortion ◽  
High Entropy ◽  
Local Lattice
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