scholarly journals Stoichiometry deviation in amorphous zirconium dioxide

RSC Advances ◽  
2019 ◽  
Vol 9 (29) ◽  
pp. 16320-16327 ◽  
Author(s):  
Michael J. D. Rushton ◽  
Iuliia Ipatova ◽  
Lee J. Evitts ◽  
William E. Lee ◽  
Simon C. Middleburgh
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Monte Carlo ◽  
Zirconium Dioxide ◽  
Density Functional ◽  
State Of The Art ◽  
Excess Oxygen ◽  
Reverse Monte Carlo ◽  
Functional Theory ◽  
Accommodation Mechanism

The accommodation mechanism for excess oxygen in amorphous ZrO2 is identified using state-of-the-art methods: employing reverse Monte-Carlo, molecular dynamics and density functional theory together. Excess oxygen is predicted to enter amorphous ZrO2 exothermically from O2.

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Diffusion of silver in titanium nitride: Insights from density functional theory and molecular dynamics

2021 ◽  
Vol 556 ◽  
pp. 149738
Author(s):  
Veniero Lenzi ◽  
Albano Cavaleiro ◽  
Filipe Fernandes ◽  
Luís Marques
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Titanium Nitride ◽  
Density Functional ◽  
Functional Theory

Diamond {111} Surface: Graphitization or Reconstruction?

1995 ◽  
Vol 383 ◽  
Author(s):  
G. Jungnickel ◽  
D. Porezag ◽  
Th. Frauenheim ◽  
W. R. L. Lambrecht ◽  
B. Segall ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Diamond Growth ◽  
Functional Theory ◽  
Surface Phases ◽  
Surface Graphitization

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

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