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Preparation of Fully Cubic Calcium-Stabilized Zirconia With 10 mol% Calcium Oxide Dopant Concentration by Microwave Processing
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Molecular dynamics simulation of oxygen diffusion in cubic yttria-stabilized zirconia: Effects of temperature and composition
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Self-Interaction and Strong Correlation in DFTB †
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Yttrium segregation and oxygen diffusion along high-symmetry grain boundaries in YSZ
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An SCC-DFTB Repulsive Potential for Various ZnO Polymorphs and the ZnO–Water System
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A reactive force-field (ReaxFF) Monte Carlo study of surface enrichment and step structure on yttria-stabilized zirconia
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Force field for realistic molecular dynamics simulations of ZrO 2 growth
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Electronic structures of three phases of zirconium oxide
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Oxide-ion and proton conducting electrolyte materials for clean energy applications: structural and mechanistic features
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Critical review on the active site structure of sulfated zirconia catalysts and prospects in fuel production
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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October 2006 |
Density functional tight binding study of β -Ga 2 O 3 : Electronic structure, surface energy, and native point defects
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Comparison of the Bulk and Surface Properties of Ceria and Zirconia by ab Initio Investigations
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Growth and characterization of yttrium oxide films by reactive magnetron sputtering
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Molecular Dynamics Simulation of Oxygen Ion Diffusion in Yttria Stabilized Zirconia Single Crystals and Bicrystals
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April 2014 |
Stabilization of the (110) tetragonal zirconia surface by hydroxyl chemical transformation
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First principles phonon calculations in materials science
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Surface Reactivity of YSZ, Y 2 O 3 , and ZrO 2 toward CO, CO 2 , and CH 4 : A Comparative Discussion
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Porous effects on heat transfer and ions distribution in YSZ using molecular dynamics simulation
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May 2020 |
Sintering Behavior of 0.8 mol%-CuO-Doped 3Y-TZP Ceramics
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January 2006 |
Variation in the fixed charge density of SiO[sub x]/ZrO[sub 2] gate dielectric stacks during postdeposition oxidation
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January 2000 |
Approximate density-functional calculations of spin densities in large molecular systems and complex solids
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September 2001 |
Hydrogen adsorption on the tetragonal ZrO2(101) surface: a theoretical study of an important catalytic reactantElectronic supplementary information (ESI) available: data for geometrical and charge differences in detail. See http://www.rsc.org/suppdata/cp/b2/b202330j/
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June 2002 |
A comprehensive DFT investigation of bulk and low-index surfaces of ZrO 2 polymorphs
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Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks
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Valence and conduction band offsets of a ZrO2/SiOxNy/n-Si CMOS gate stack: A combined photoemission and inverse photoemission study
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Range separated functionals in the density functional based tight-binding method: Formalism
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December 2011 |
The missing term in effective pair potentials
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Atomistic modeling study of surface effect on oxide ion diffusion in yttria-stabilized zirconia
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October 2015 |
Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach
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Development of density-functional tight-binding repulsive potentials for bulk zirconia using particle swarm optimization algorithm
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PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2017 (ICCMSE-2017), AIP Conference Proceedings
https://doi.org/10.1063/1.5012294
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January 2017 |
Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials
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Multiscale Investigation of Oxygen Vacancies in TiO 2 Anatase and Their Role in Memristor’s Behavior
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Sinterability of commercial 8 mol% yttria-stabilized zirconia powders and the effect of sintered density on the ionic conductivity
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September 1998 |
In Situ FT-IR Spectroscopic Study of CO 2 and CO Adsorption on Y 2 O 3 , ZrO 2 , and Yttria-Stabilized ZrO 2
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August 2013 |
High-Temperature Heat Contents of Some Zirconium-containing Substances 1
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May 1950 |
Elastic Moduli of Transparent Yttria
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January 1999 |
Color-tunable properties of Eu3+- and Dy3+-codoped Y2O3 phosphor particles
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October 2012 |
Surface characterization of yttria-stabilized tetragonal ZrO2 Part 1. Structural, morphological, and surface hydration features
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April 1994 |
Automated Repulsive Parametrization for the DFTB Method
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July 2011 |
Density functional theory study of the interaction of H2O, CO2 and CO with the ZrO2 (111), Ni/ZrO2 (111), YSZ (111) and Ni/YSZ (111) surfaces
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November 2016 |
Current developments in reversible solid oxide fuel cells
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August 2016 |
Structural and Electrochemical Properties of Physisorbed and Chemisorbed Water Layers on the Ceramic Oxides Y 2 O 3 , YSZ, and ZrO 2
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June 2016 |
Preparation of yttria powders co-doped with Nd3+, and La3+ using EDTA gel processes for application in transparent ceramics
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October 2017 |
Porosity effects on oxygen ions diffusion in the yttria-stabilized zirconia (YSZ) by molecular dynamics simulation
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September 2018 |
An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium
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Modeling the Partial Atomic Charges in Inorganometallic Molecules and Solids and Charge Redistribution in Lithium-Ion Cathodes
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November 2014 |
Effect of the tilt grain boundary on oxygen-ion movement in yttria-stabilized zirconia: Insights from molecular dynamics
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February 2019 |
Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide
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January 1992 |
CO2 activation on ultrathin ZrO2 film by H2O co-adsorption: In situ NAP-XPS and IRAS studies
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January 2019 |
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Curvature Constrained Splines for DFTB Repulsive Potential Parametrization
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February 2021 |
Automatized Parameterization of the Density‐functional Tight‐binding Method. II. Two‐center Integrals
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August 2015 |
Physico-chemical properties of nanocrystalline YSZ powders as a function of doping level and electrical properties after sintering
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December 2018 |
A DFTB/MM MD Approach for Solid-State Interfaces: Structural and Dynamical Properties of H 2 O and NH 3 on R-TiO 2 (001)
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February 2019 |
Quantum-mechanical condensed matter simulations with CRYSTAL
- Dovesi, Roberto; Erba, Alessandro; Orlando, Roberto
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 4
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March 2018 |
Mechanism of Thermal Transport in Zirconia and Yttria-Stabilized Zirconia by Molecular-Dynamics Simulation
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December 2001 |
Direct heteroepitaxy of crystalline Y2O3 on Si (001) for high- k gate dielectric applications
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October 2001 |
Alkane isomerization over sulfated zirconia solid acid system
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April 2020 |
Relativistic Parametrization of the Self-Consistent-Charge Density-Functional Tight-Binding Method. 1. Atomic Wave Functions and Energies †
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July 2007 |
A review of high-temperature electrochemical sensors based on stabilized zirconia
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December 2015 |
Shock compression of zirconia ZrO2 and zircon ZrSiO4 in the pressure range up to 150 GPa
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August 1983 |
New insights into the origin of the oxide ionic diffusion change in strained lattices of yttria stabilized zirconia
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June 2015 |
Critical stress map for ZrO2 tetragonal to monoclinic phase transformation in ZrO2-toughened glass-ceramics
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March 2020 |
MgO-ZrO2 mixed nanocomposites: fabrication methods and applications
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March 2019 |
Hydrogen Surface Reactions and Adsorption Studied on Y 2 O 3 , YSZ, and ZrO 2
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Mechanical properties of yttria-stabilized zirconia: A study by ReaxFF molecular dynamics simulations
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October 2020 |
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
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Density functional based tight-binding parametrization of hafnium oxide: Simulations of amorphous structures
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August 2018 |
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method
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November 2015 |
Applications of yttria stabilized zirconia (YSZ) in catalysis
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January 2015 |
Surface Structure of Hydroxylated and Sulfated Zirconia. A Periodic Density-Functional Study †
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September 2004 |
Tetragonal-Monoclinic Phase Transition Enthalpy and Temperature of ZrO2-CeO2 Solid Solutions
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August 1995 |
On the Charge State of Titanium in Titanium Dioxide
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March 2017 |
CuO/ZrO2 catalysts for water–gas shift reaction: Nature of catalytically active copper species
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March 2014 |
Optical constants of tetragonal and cubic zirconias in the infrared
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Molecular dynamics simulation of yttria-stabilized zirconia (YSZ) crystalline and amorphous solids
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January 2011 |
Methane Decomposition and Carbon Growth on Y 2 O 3 , Yttria-Stabilized Zirconia, and ZrO 2
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February 2014 |
An effective partial charge model for bulk and surface properties of cubic ZrO 2 , Y 2 O 3 and yttrium-stabilised zirconia
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January 2019 |