scholarly journals Prediction of phase, hardness and density of high entropy alloys based on their electronic structure and average radius

2021 ◽  
Vol 865 ◽  
pp. 158799
Author(s):  
M. Calvo-Dahlborg ◽  
S. Mehraban ◽  
N.P. Lavery ◽  
S.G.R. Brown ◽  
J. Cornide ◽  
...  
2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Wai-Yim Ching ◽  
Saro San ◽  
Jamieson Brechtl ◽  
Ridwan Sakidja ◽  
Miqin Zhang ◽  
...  

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Zhaoyuan Leong ◽  
Jan S. Wróbel ◽  
Sergei L. Dudarev ◽  
Russell Goodall ◽  
Iain Todd ◽  
...  

Materials ◽  
2021 ◽  
Vol 14 (19) ◽  
pp. 5824
Author(s):  
Emil Babić ◽  
Đuro Drobac ◽  
Ignacio Alejandro Figueroa ◽  
Mathilde Laurent-Brocq ◽  
Željko Marohnić ◽  
...  

The study of the transition from high-entropy alloys (HEAs) to conventional alloys (CAs) composed of the same alloying components is apparently important, both for understanding the formation of HEAs and for proper evaluation of their potential with respect to that of the corresponding CAs. However, this transition has thus far been studied in only two types of alloy systems: crystalline alloys of iron group metals (such as the Cantor alloy and its derivatives) and both amorphous (a-) and crystalline alloys, TE-TL, of early (TE = Ti, Zr, Nb, Hf) and late (TL = Co, Ni, Cu) transition metals. Here, we briefly overview the main results for the transition from HEAs to CAs in these alloy systems and then present new results for the electronic structure (ES), studied with photoemission spectroscopy and specific heat, atomic structure, thermal, magnetic and mechanical properties of a-TE-TL and Cantor-type alloys. A change in the properties of the alloys studied on crossing from the HEA to the CA concentration range mirrors that in the ES. The compositions of the alloys having the best properties depend on the alloy system and the property selected. This emphasizes the importance of knowing the ES for the design of new compositional complex alloys with the desired properties.


2019 ◽  
Author(s):  
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
Author(s):  
A.I. Ustinov ◽  
◽  
V.S. Skorodzievskii ◽  
S.A. Demchenkov ◽  
S.S. Polishchuk ◽  
...  

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