Density-functional theory applied to phase transformations in transition-metal alloys

1983 ◽  
Vol 27 (8) ◽  
pp. 5169-5172 ◽  
Author(s):  
J. W. D. Connolly ◽  
A. R. Williams
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Phase Transformations ◽  
Density Functional ◽  
Metal Alloys ◽  
Functional Theory ◽  
Transition Metal Alloys

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

2018 ◽  
Author(s):  
Charles D. Griego ◽  
Karthikeyan Saravanan ◽  
John Keith
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Computational Cost ◽  
Oxide Catalysts ◽  
Computational Method ◽  
Metal Alloys ◽  
Functional Theory ◽  
Transition Metal Alloys

<p>Kohn-Sham density functional theory (DFT)-based searches for hypothetical catalysts are too computationally demanding for wide searches through diverse materials space. Our group has been critically evaluating the performance of an alternative computational method called computational alchemy. An advantage with this method is that it effectively brings no computational cost once a single DFT reference calculation is made. Extending from our 2017 publication in <i>J. Phys. Chem. Lett </i>(DOI: 10.1021/acs.jpclett.7b01974) that tested computational alchemy for transition metal alloys, we now assess the accuracy of computational alchemy schemes on carbides, nitrides, and oxides. </p>

Benchmarking Computational Alchemy for Carbide, Nitride, and Oxide Catalysts

2018 ◽  
Author(s):  
Charles D. Griego ◽  
Karthikeyan Saravanan ◽  
John Keith
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Computational Cost ◽  
Oxide Catalysts ◽  
Computational Method ◽  
Metal Alloys ◽  
Functional Theory ◽  
Transition Metal Alloys

<p>Kohn-Sham density functional theory (DFT)-based searches for hypothetical catalysts are too computationally demanding for wide searches through diverse materials space. Our group has been critically evaluating the performance of an alternative computational method called computational alchemy. An advantage with this method is that it effectively brings no computational cost once a single DFT reference calculation is made. Extending from our 2017 publication in <i>J. Phys. Chem. Lett </i>(DOI: 10.1021/acs.jpclett.7b01974) that tested computational alchemy for transition metal alloys, we now assess the accuracy of computational alchemy schemes on carbides, nitrides, and oxides. </p>

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

scholarly journals Probing the activity of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni) towards the oxygen reduction reaction by density functional theory

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3174-3182
Author(s):  
Siwei Yang ◽  
Chaoyu Zhao ◽  
Ruxin Qu ◽  
Yaxuan Cheng ◽  
Huiling Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Co Doped

In this study, a novel type oxygen reduction reaction (ORR) electrocatalyst is explored using density functional theory (DFT); the catalyst consists of transition metal M and heteroatom N4 co-doped in vacancy fullerene (M–N4–C64, M = Fe, Co, and Ni).

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

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