Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations

A simple general methodology for obtaining interionic potentials from periodic ab initio calculations is presented, using periodic Hartree-Fock theory as implemented in the program CRYSTAL. To test the approach, two-body potentials are generated for Li2O. Results obtained from our new potential are...

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Detalles Bibliográficos
Autores principales:	Fracchia, Ricardo Mario, Barrera, Gustavo Daniel
Publicado:	1998
Materias:	C. Ab initio calculations D. Anharmonicity D. Lattice dynamics D. Phase transitions D. Phonons Electric potential Lattice vibrations Molecular dynamics Phase transitions Phonons Hartree-Fock theory Lattice statics Lithium oxide Superionic behavior Lithium compounds
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223697_v59_n3_p435_Fracchia http://hdl.handle.net/20.500.12110/paper_00223697_v59_n3_p435_Fracchia
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_00223697_v59_n3_p435_Fracchia
record_format	dspace
spelling	paper:paper_00223697_v59_n3_p435_Fracchia2023-06-08T14:50:17Z Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations Fracchia, Ricardo Mario Barrera, Gustavo Daniel C. Ab initio calculations D. Anharmonicity D. Lattice dynamics D. Phase transitions D. Phonons Electric potential Lattice vibrations Molecular dynamics Phase transitions Phonons Hartree-Fock theory Lattice statics Lithium oxide Superionic behavior Lithium compounds A simple general methodology for obtaining interionic potentials from periodic ab initio calculations is presented, using periodic Hartree-Fock theory as implemented in the program CRYSTAL. To test the approach, two-body potentials are generated for Li2O. Results obtained from our new potential are compared with those from previously suggested empirical potentials, paying most attention to the possibility of superionic behaviour in this material at high temperatures. The application of ab initio Hartree-Fock theory, lattice statics, lattice dynamics and molecular dynamics is able to provide a consistent picture of a superionic transition in lithium oxide at 1100 K. Details of the mechanism of the transition are discussed with the aid of the calculated dispersion curves at high temperature, and individual molecular dynamics trajectories. © 1997 Elsevier Science Ltd. All rights reserved. Fil:Fracchia, R.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Barrera, G.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 1998 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223697_v59_n3_p435_Fracchia http://hdl.handle.net/20.500.12110/paper_00223697_v59_n3_p435_Fracchia
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	C. Ab initio calculations D. Anharmonicity D. Lattice dynamics D. Phase transitions D. Phonons Electric potential Lattice vibrations Molecular dynamics Phase transitions Phonons Hartree-Fock theory Lattice statics Lithium oxide Superionic behavior Lithium compounds
spellingShingle	C. Ab initio calculations D. Anharmonicity D. Lattice dynamics D. Phase transitions D. Phonons Electric potential Lattice vibrations Molecular dynamics Phase transitions Phonons Hartree-Fock theory Lattice statics Lithium oxide Superionic behavior Lithium compounds Fracchia, Ricardo Mario Barrera, Gustavo Daniel Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations
topic_facet	C. Ab initio calculations D. Anharmonicity D. Lattice dynamics D. Phase transitions D. Phonons Electric potential Lattice vibrations Molecular dynamics Phase transitions Phonons Hartree-Fock theory Lattice statics Lithium oxide Superionic behavior Lithium compounds
description	A simple general methodology for obtaining interionic potentials from periodic ab initio calculations is presented, using periodic Hartree-Fock theory as implemented in the program CRYSTAL. To test the approach, two-body potentials are generated for Li2O. Results obtained from our new potential are compared with those from previously suggested empirical potentials, paying most attention to the possibility of superionic behaviour in this material at high temperatures. The application of ab initio Hartree-Fock theory, lattice statics, lattice dynamics and molecular dynamics is able to provide a consistent picture of a superionic transition in lithium oxide at 1100 K. Details of the mechanism of the transition are discussed with the aid of the calculated dispersion curves at high temperature, and individual molecular dynamics trajectories. © 1997 Elsevier Science Ltd. All rights reserved.
author	Fracchia, Ricardo Mario Barrera, Gustavo Daniel
author_facet	Fracchia, Ricardo Mario Barrera, Gustavo Daniel
author_sort	Fracchia, Ricardo Mario
title	Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations
title_short	Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations
title_full	Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations
title_fullStr	Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations
title_full_unstemmed	Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations
title_sort	lithium oxide and superionic behaviour - a study using potentials from periodic ab initio calculations
publishDate	1998
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00223697_v59_n3_p435_Fracchia http://hdl.handle.net/20.500.12110/paper_00223697_v59_n3_p435_Fracchia
work_keys_str_mv	AT fracchiaricardomario lithiumoxideandsuperionicbehaviourastudyusingpotentialsfromperiodicabinitiocalculations AT barreragustavodaniel lithiumoxideandsuperionicbehaviourastudyusingpotentialsfromperiodicabinitiocalculations
_version_	1768545082297810944

Lithium oxide and superionic behaviour - A study using potentials from periodic AB initio calculations

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