Reply to “Comment on ‘Use of a variable-charge interatomic potential for atomistic simulations of bulk, oxygen vacancies, and surfaces of rutileTiO2’ ”

2007 ◽  
Vol 76 (16) ◽  
Author(s):  
A. Hallil ◽  
R. Tétot ◽  
F. Berthier ◽  
I. Braems ◽  
J. Creuze
Keyword(s):  
Oxygen Vacancies ◽  
Interatomic Potential ◽  
Atomistic Simulations ◽  
Variable Charge ◽  
Bulk Oxygen

scholarly journals Atomic Origin for Hydrogenation Promoted Bulk Oxygen Vacancies Removal in Vanadium Dioxide

2020 ◽  
Vol 11 (23) ◽  
pp. 10045-10051
Author(s):  
Bowen Li ◽  
Min Hu ◽  
Hui Ren ◽  
Changlong Hu ◽  
Liang Li ◽  
...  
Keyword(s):  
Vanadium Dioxide ◽  
Oxygen Vacancies ◽  
Bulk Oxygen

Surface, Subsurface, and Bulk Oxygen Vacancies Quantified by Decoupling and Deconvolution of the Defect Structure of Redox-Active Nanoceria

2019 ◽  
Vol 58 (9) ◽  
pp. 6016-6027 ◽  
Author(s):  
Rashid Mehmood ◽  
Sajjad S. Mofarah ◽  
Wen-Fan Chen ◽  
Pramod Koshy ◽  
Charles C. Sorrell
Keyword(s):  
Defect Structure ◽  
Oxygen Vacancies ◽  
Redox Active ◽  
Bulk Oxygen

scholarly journals The prevalence of surface oxygen vacancies over the mobility of bulk oxygen in nanostructured ceria for the total toluene oxidation

2015 ◽  
Vol 174-175 ◽  
pp. 403-412 ◽  
Author(s):  
Jose Manuel López ◽  
Alexander L. Gilbank ◽  
Tomás García ◽  
Benjamín Solsona ◽  
Said Agouram ◽  
...  
Keyword(s):  
Oxygen Vacancies ◽  
Surface Oxygen ◽  
Toluene Oxidation ◽  
Nanostructured Ceria ◽  
Bulk Oxygen

Equation of State of α-Al2O3 (Corundum) from Quasi-Harmonic Atomistic Simulations

1998 ◽  
Vol 54 (6) ◽  
pp. 741-749 ◽  
Author(s):  
M. Catti ◽  
A. Pavese
Keyword(s):  
Thermal Expansion ◽  
Bulk Modulus ◽  
Thermal Expansion Coefficient ◽  
Expansion Coefficient ◽  
Interatomic Potential ◽  
Unit Cell ◽  
Atomistic Simulations ◽  
Ambient Conditions ◽  
Thermal Dependence ◽  
Α Al2o3

A two-body interatomic potential function, including fractional atomic charges and a shell model for oxygen, and supplemented by an O—Al—O bond-angle energy term, was fitted to the structural, elastic and vibrational properties of \alpha-Al2O3, corundum, at ambient conditions. Full quasi-harmonic calculations were then carried out on a p,T grid of 54 points in the domain 0–40 GPa and 300–1700 K. The crystal structure was equilibrated at each point, taking into account the anisotropy of vibrational pressure and the thermal dependence of elastic constants, so as to obtain unit-cell edges, atomic coordinates, bulk modulus, thermal expansion coefficient and other thermodynamic properties. Polynomial approximations were developed to represent the p,T dependence of these quantities. Comparison with experimental results for the separate p (T = 300 K) and T (p = 0) behaviours shows very good agreement, with average deviations of 0.1% for the unit-cell volume and 6% for the thermal expansion coefficient. The coupled p,T dependence of the properties of corundum is predicted to be very small for the bulk modulus (\partial^2K_T/\partial p\partial T=8.4\times10^{-5} K−1), but not at all negligible for the volume [(1/V)\partial^2V/\partial p\partial T in the range −1.2 to −7.5 × 10−7 GPa−1 K−1 over the p,T domain explored].

Atomistic simulations of TeO2-based glasses: interatomic potentials and molecular dynamics

2014 ◽  
Vol 16 (27) ◽  
pp. 14150-14160 ◽  
Author(s):  
Anastasia Gulenko ◽  
Olivier Masson ◽  
Abid Berghout ◽  
David Hamani ◽  
Philippe Thomas
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Interatomic Potential ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
First Results ◽  
Dynamics Simulations

This article derives the interatomic potential for the TeO2 system and presents the first results of molecular dynamics simulations of the pure TeO2 structure.

TiO2 films with rich bulk oxygen vacancies prepared by electrospinning for dye-sensitized solar cells

2012 ◽  
Vol 214 ◽  
pp. 244-250 ◽  
Author(s):  
Xiaodong Li ◽  
Caitian Gao ◽  
Jiangtao Wang ◽  
Bingan Lu ◽  
Wanjun Chen ◽  
...  
Keyword(s):  
Solar Cells ◽  
Oxygen Vacancies ◽  
Dye Sensitized Solar Cells ◽  
Tio2 Films ◽  
Dye Sensitized ◽  
Bulk Oxygen ◽  
Sensitized Solar Cells

scholarly journals Mechanism of amorphous phase stabilization in ultrathin films of monoatomic phase change material

Nanoscale ◽  
2021 ◽  
Author(s):  
Daniele Dragoni ◽  
Jörg Behler ◽  
Marco Bernasconi
Keyword(s):  
Machine Learning ◽  
Phase Change ◽  
Ultrathin Films ◽  
Large Scale ◽  
Interatomic Potential ◽  
Atomistic Simulations ◽  
Machine Learning Method ◽  
Learning Method ◽  
Phase Stabilization ◽  
Change Material

Large scale atomistic simulations with an interatomic potential generated by a machine learning method have been exploited to study the crystallization of Sb in ultrathin films.

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