Prediction of double transition metal ( Cr 1− x Zr x ) 2 AlC MAX phases as thermal barrier coatings: Insight from density functional theory

2021 ◽  
Author(s):  
Ahmed Azzouz‐Rached ◽  
Habib Rached ◽  
Majibul Haque Babu ◽  
Tariq Hadji ◽  
Djamel Rached
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Thermal Barrier Coatings ◽  
Density Functional ◽  
Thermal Barrier ◽  
Max Phases ◽  
Functional Theory ◽  
Barrier Coatings ◽  
Double Transition

Pinning effect of reactive elements on adhesion energy and adhesive strength of incoherent Al2O3/NiAl interface

2016 ◽  
Vol 18 (33) ◽  
pp. 22864-22873 ◽  
Author(s):  
Z. Zhang ◽  
R. F. Zhang ◽  
D. Legut ◽  
D. Q. Li ◽  
S. H. Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermal Barrier Coatings ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Adhesion Energy ◽  
Thermal Barrier ◽  
Reactive Elements ◽  
Functional Theory ◽  
Barrier Coatings ◽  
Pinning Effect

We perform density functional theory calculations and information targeted experiments to reveal the origin of the enhancement of interface adhesion in thermal barrier coatings by doping with reactive elements.

scholarly journals 312 MAX Phases: Elastic Properties and Lithiation

Materials ◽  
2019 ◽  
Vol 12 (24) ◽  
pp. 4098 ◽  
Author(s):  
P.P. Filippatos ◽  
M.A. Hadi ◽  
S.-R.G. Christopoulos ◽  
A. Kordatos ◽  
N. Kelaidis ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Elastic Properties ◽  
Density Functional ◽  
Max Phases ◽  
Functional Theory ◽  
Group 13 ◽  
Early Transition Metal ◽  
The Density Functional Theory ◽  
Early Transition

Interest in the Mn+1AXn phases (M = early transition metal; A = group 13–16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases. It is shown that the energy to incorporate one Li atom in Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2 is particularly low, and thus, theoretically, these materials should be considered for battery applications.

scholarly journals Double transition metal MXenes with wide band gaps and novel magnetic properties

Nanoscale ◽  
2018 ◽  
Vol 10 (25) ◽  
pp. 11962-11968 ◽  
Author(s):  
Weiwei Sun ◽  
Yu Xie ◽  
Paul R. C. Kent
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Wide Band ◽  
Band Gaps ◽  
Functional Theory ◽  
Double Transition ◽  
Vanadium Titanium ◽  
Titanium Vanadium

Novel wide band gaps and magnetism in ordered titanium–vanadium, titanium–chromium, and titanium–manganese carbide and nitride based MXenes are predicted using density functional theory.

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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