scholarly journals Atomic scale effects of zirconium and hafnium incorporation at a model silicon/silicate interface by first principles calculations

2001 ◽  
Vol 22 (1) ◽  
pp. 14-16 ◽  
Author(s):  
A. Kawamoto ◽  
J. Jameson ◽  
P. Griffin ◽  
Kyeongjae Cho ◽  
R. Dutton
Keyword(s):  
First Principles ◽  
Scale Effects ◽  
Atomic Scale ◽  
First Principles Calculations

scholarly journals Preferential proton conduction along a three-dimensional dopant network in yttrium-doped barium zirconate: a first-principles study

2018 ◽  
Vol 6 (45) ◽  
pp. 22721-22730 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Weijie Meng ◽  
Donglin Han ◽  
Tetsuya Uda
Keyword(s):  
First Principles ◽  
Three Dimensional ◽  
Proton Conduction ◽  
Atomic Scale ◽  
Barium Zirconate ◽  
First Principles Calculations ◽  
First Principles Study

The atomic-scale picture of proton conduction in highly doped barium zirconate has theoretically been clarified using first-principles calculations.

Characterisation of the temperature-dependent M1 to R phase transition in W-doped VO2 nanorod aggregates by Rietveld refinement and theoretical modelling

2020 ◽  
Vol 22 (15) ◽  
pp. 7984-7994
Author(s):  
Lei Miao ◽  
Ying Peng ◽  
Dianhui Wang ◽  
Jihui Liang ◽  
Chaohao Hu ◽  
...  
Keyword(s):  
Rietveld Refinement ◽  
First Principles ◽  
Atomic Scale ◽  
Theoretical Modelling ◽  
First Principles Calculations ◽  
Temperature Dependent ◽  
Macro Scale ◽  
Scale Properties ◽  
W Doping ◽  
Synchrotron Xrd

Synchrotron XRD Rietveld refinement is combined with first-principles calculations to probe the effect of W doping on the IMT mechanism in VO2 nanorods, providing insights into the connection between atomic-scale phenomena and macro-scale properties.

scholarly journals The Nucleation and the Intrinsic Microstructure Evolution of Martensite from 332113β Twin Boundary in β Titanium: First-Principles Calculations

Metals ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 1202 ◽  
Author(s):  
Chen ◽  
Ma ◽  
Wang
Keyword(s):  
Twin Boundary ◽  
Microstructure Evolution ◽  
First Principles ◽  
Atomic Scale ◽  
Clear Understanding ◽  
Intermediate Structure ◽  
First Principles Calculations ◽  
Ti Alloys ◽  
Α Phase ◽  
Strength And Ductility

A clear understanding on the inter-evolution behaviors between 332113β twinning and stress-induced martensite (SIM) α″ in β-Ti alloys is vital for improving its strength and ductility concurrently. As the preliminary step to better understand these complex behaviors, the nucleation and the intrinsic microstructure evolution of martensite α″ from 332113β twin boundary (TB) were investigated in pure β-Ti at atomic scale using first-principles calculations in this work. We found the α″ precipitation prefers to nucleate and grow at 332113β TB, with the transformation of 332113β TB→130310α” TB. During this process, α″ precipitation firstly nucleates at 332113β TB and, subsequently, it grows inwards toward the grain interiors. This easy transition may stem from the strong crystallographic correspondence between 332113β and 130310α” TBs, and the region close to the 332113β TB presents the characteristics of intermediate structure between β and α″ phases. Kinetics calculations indicate the α″ phase barrierlessly nucleates at 332113β TB rather than in grain interior, where there is higher critical driving energy. Our calculations provide a unique perspective on the “intrinsic” microstructure evolution of martensite α″ from 332113β TB, which may deepen our understanding on the precipitation of martensite α″ and the inter-evolution behaviors between 332113β twinning and martensite α″ in β-Ti alloys at atomic scale.

Transport properties of atomic-size aluminum chains: first principles and nonequilibrium Green's function studies

RSC Advances ◽  
2015 ◽  
Vol 5 (111) ◽  
pp. 91288-91294 ◽  
Author(s):  
F. Sanchez-Ochoa ◽  
Gregorio H. Cocoletzi ◽  
G. Canto ◽  
Noboru Takeuchi
Keyword(s):  
Green’S Function ◽  
Transport Properties ◽  
Green's Function ◽  
Atomic Structure ◽  
First Principles ◽  
Atomic Scale ◽  
First Principles Calculations ◽  
Atomic Size ◽  
Nonequilibrium Green's Function ◽  
Nonequilibrium Green’S Function

First principles calculations are performed to investigate atomic structure and nonequilibrium Green's function for Al atomic scale chains transport properties.

scholarly journals Atomic scale crystal field mapping of polar vortices in oxide superlattices

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Sandhya Susarla ◽  
Pablo García-Fernández ◽  
Colin Ophus ◽  
Sujit Das ◽  
Pablo Aguado-Puente ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Energy Loss ◽  
Crystal Field ◽  
First Principles ◽  
Atomic Scale ◽  
First Principles Calculations ◽  
Edge Structure ◽  
Electron Energy Loss ◽  
Complex Polarization ◽  
Good Agreement

AbstractPolar vortices in oxide superlattices exhibit complex polarization topologies. Using a combination of electron energy loss near-edge structure analysis, crystal field multiplet theory, and first-principles calculations, we probe the electronic structure within such polar vortices in [(PbTiO3)16/(SrTiO3)16] superlattices at the atomic scale. The peaks in Ti $$L$$ L -edge spectra shift systematically depending on the position of the Ti4+ cations within the vortices i.e., the direction and magnitude of the local dipole. First-principles computation of the local projected density of states on the Ti $$3d$$ 3 d orbitals, together with the simulated crystal field multiplet spectra derived from first principles are in good agreement with the experiments.

scholarly journals Surface Science of Metal Oxides: Examining What Happens at the Atomic Scale

Proceedings ◽  
2020 ◽  
Vol 56 (1) ◽  
pp. 22
Author(s):  
Ulrike Diebold
Keyword(s):  
Metal Oxides ◽  
Surface Science ◽  
First Principles ◽  
Atomic Scale ◽  
Science Method ◽  
First Principles Calculations ◽  
Surfaces And Interfaces ◽  
Main Emphasis ◽  
Recent Developments ◽  
Properties Of Materials

The atomic-scale phenomena at surfaces and interfaces influence, and often even dominate, the properties of materials and their functioning in nanoscale devices. This contribution discusses recent results of applying the surface science method, where systems are investigated under idealized conditions. Such experiments directly relate to first-principles calculations and provide insights into mechanisms and processes at a level that cannot be achieved in any other way. The review discusses recent developments with a main emphasis on metal oxides, a versatile and extremely useful class of materials.

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