Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study

Calphad ◽  
2021 ◽  
Vol 74 ◽  
pp. 102317
Author(s):  
Won-Mi Choi ◽  
Jin-Soo Kim ◽  
Won-Seok Ko ◽  
Dong Geun Kim ◽  
Yong Hee Jo ◽  
...  
Keyword(s):  
Simulation Study ◽  
Atomistic Simulation ◽  
Computational Design ◽  
High Entropy Alloys ◽  
High Entropy

Computational design of light and strong high entropy alloys (HEA): Obtainment of an extremely high specific solid solution hardening

2018 ◽  
Vol 156 ◽  
pp. 120-123 ◽  
Author(s):  
Edern Menou ◽  
Franck Tancret ◽  
Isaac Toda-Caraballo ◽  
Gérard Ramstein ◽  
Philippe Castany ◽  
...  
Keyword(s):  
Solid Solution ◽  
Computational Design ◽  
Solid Solution Hardening ◽  
High Entropy Alloys ◽  
Solution Hardening ◽  
High Entropy

scholarly journals Computational design and initial corrosion assessment of a series of non-equimolar high entropy alloys

2019 ◽  
Vol 172 ◽  
pp. 12-16 ◽  
Author(s):  
Pin Lu ◽  
James E. Saal ◽  
Gregory B. Olson ◽  
Tianshu Li ◽  
Sarita Sahu ◽  
...  
Keyword(s):  
Computational Design ◽  
High Entropy Alloys ◽  
High Entropy ◽  
Corrosion Assessment

Computational design of thermally stable and precipitation-hardened Al-Co-Cr-Fe-Ni-Ti high entropy alloys

2021 ◽  
pp. 161496
Author(s):  
J. Joseph ◽  
M. Senadeera ◽  
Q. Chao ◽  
K.F. Shamlaye ◽  
S. Rana ◽  
...  
Keyword(s):  
Computational Design ◽  
High Entropy Alloys ◽  
Thermally Stable ◽  
High Entropy

scholarly journals Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study

2018 ◽  
Vol 4 (1) ◽  
Author(s):  
Won-Mi Choi ◽  
Yong Hee Jo ◽  
Seok Su Sohn ◽  
Sunghak Lee ◽  
Byeong-Joo Lee
Keyword(s):  
Simulation Study ◽  
Atomistic Simulation ◽  
High Entropy Alloy ◽  
Physical Metallurgy ◽  
High Entropy

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
Sign in / Sign up

Export Citation Format

Share Document