Determination of the structure of y-alumina from interatomic potential and first principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model

QR Code

Determination of the structure of y-alumina from interatomic potential and first principles calculations: The requirement of significant numbers of nonspinel positions to achieve an accurate structural model

Bibliographic Details
Main Authors:	Paglia, Gianluca, Rohl, Andrew, Buckley, Craig, Gale, Julian
Format:	Journal Article
Published:	American Physical Society 2005
Online Access:	http://hdl.handle.net/20.500.11937/29927

Similar Items

Determination of the structure of y-alumina using empirical and first principle calculations combined with supporting experiments
by: Paglia, Gianluca
Published: (2004)

Interatomic Potential Models for Ionic Materials
by: Gale, Julian
Published: (2005)

Interatomic Potentials for Simulating MnO2 Polymorphs
by: Fleming, Sean, et al.
Published: (2005)

Graphitization of amorphous carbons: A comparative study of interatomic potentials
by: de Tomas, Carla, et al.
Published: (2016)

The complexity of calculating an accurate carbonate budget
by: Dee, S., et al.
Published: (2020)

Calculations of the Evolution of the Ca L23 Fine Structure in Amorphous Calcium Carbonate.
by: Kahil, Keren, et al.
Published: (2022)

A new structural model for disorder in vaterite from first-principles calculations
by: Demichelis, Raffaella, et al.
Published: (2012)

Electronic Structure Calculations with Localized Orbitals: The Siesta Method
by: Gale, Julian, et al.
Published: (2005)

Accurate stopping power calculations for antiprotons and protons
by: Bailey, J., et al.
Published: (2015)

Significance of alumina in nanofluid technology
by: Farhana, K., et al.
Published: (2019)

Calculated structures and energies of molecular crystals using dispersion corrected density functionals
by: Carter, Damien, et al.
Published: (2014)

Development of accurate force fields for the simulation of biomineralisation
by: Raiteri, Paolo, et al.
Published: (2013)

Calculation of Attachment Energies and Relative Volume Growth Rates As an Aid to Polymorph Prediction
by: Coombes, D., et al.
Published: (2005)

SIESTA: A Linear-Scaling Method for Density Functional Calculations
by: Gale, Julian
Published: (2011)

An ab initio study of the influence of crystal packing on the host guest interactions of calix[4]arene crystal structures
by: Ogden, Mark, et al.
Published: (2001)

An ab initio study of the influence of crystal packing on the host-guest interactions of calix[4]arene crystal structures
by: Ogden, Mark, et al.
Published: (2001)

The Structure Of The Number System
by: Khoo, Keat Guan
Published: (2008)

Direct ink writing of alumina threedimensional structures
by: Soon, Ming Siang
Published: (2023)

Predicting the structure of screw dislocations in nanoporous materials
by: Walker, A., et al.
Published: (2004)

Incorporation of impurity anions into DSP: insights into structure and stability from computer modelling
by: Lowe, Jennifer, et al.
Published: (2006)

Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations
by: Vinograd, V., et al.
Published: (2006)

Accurate Rates of the Complex Mechanisms for Growth and Dissolution of Minerals Using a Combination of Rare-Event Theories
by: Stack, A., et al.
Published: (2012)

Accurate structural identification for layered composite structures, through a wave and finite element scheme
by: Chronopoulos, Dimitrios, et al.
Published: (2017)

Calculation of the energetics of water incorporation in majorite garnet
by: Pigott, J., et al.
Published: (2015)

A general forcefield for accurate phonon properties of metal-organic frameworks
by: Bristow, J., et al.
Published: (2016)

New formula to calculate the number of designs in RADG cryptosystem
by: Kadhum, Laith M., et al.
Published: (2021)

A study of the high-pressure polymorphs of L-serine using Ab initio structures and PIXEL calculations
by: Wood, P., et al.
Published: (2008)

An accurate algorithm of numerical integration for computing seismic responses of inelastic structures
by: Miyahara, Masato, et al.
Published: (2018)

Atomistic theory and simulation of the morphology and structure of ionic nanoparticles
by: Spagnoli, Dino, et al.
Published: (2012)

Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics
by: Buckley, A., et al.
Published: (2012)

Methods for accurate high-temperature Sieverts-type hydrogen measurements of metal hydrides
by: Sheppard, Drew, et al.
Published: (2019)

The multiple structures of vaterite
by: Demichelis, Raffaella, et al.
Published: (2013)

An efficient technique for the prediction of solvent-dependent morphology: the COSMIC method
by: Gale, Julian, et al.
Published: (2007)

The general utility lattice program (GULP)
by: Gale, Julian, et al.
Published: (2003)

Accurate Facial Landmarks Detection for Frontal Faces with Extended Tree-Structured Models
by: Liang, Antoni, et al.
Published: (2014)

Comment on “Use of a variable-charge interatomic potential for atomistic simulations of bulk,oxygen vacancies, and surfaces of rutile TiO2”
by: Thomas, B., et al.
Published: (2007)

First principles calculations using density matrix divide-and-conquer within the SIESTA methodology
by: Cankurtaran, Burak O., et al.
Published: (2008)

Effect of nanosized alumina reinforcement in intermetallic nickel aluminide on the formation of y' precipitates
by: Yaacob, Iskandar Idris, et al.
Published: (2011)

Reynolds number calculation method for aerobic biological porous packed reactors
by: Fatihah Suja’,, et al.
Published: (2006)

Incorporation of Y and REEs in aluminosilicate garnet: Energetics from atomistic simulation
by: Carlson, W., et al.
Published: (2014)