Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics

Diffusion plays an important role in sintering, damage tolerance and transport. Here authors perform classical and accelerated molecular dynamics simulations of vacancy-mediated cation diffusion in Gd2Ti2O7 pyrochlore and report non-monotonic evolution of cation diffusivity.

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Detalles Bibliográficos
Autores principales:	Romain Perriot, Blas P. Uberuaga, Richard J. Zamora, Danny Perez, Arthur F. Voter
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/c55c15f5bf7445c3842018087b432bf3
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spelling	oai:doaj.org-article:c55c15f5bf7445c3842018087b432bf32021-12-02T14:42:02ZEvidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics10.1038/s41467-017-00708-z2041-1723https://doaj.org/article/c55c15f5bf7445c3842018087b432bf32017-09-01T00:00:00Zhttps://doi.org/10.1038/s41467-017-00708-zhttps://doaj.org/toc/2041-1723Diffusion plays an important role in sintering, damage tolerance and transport. Here authors perform classical and accelerated molecular dynamics simulations of vacancy-mediated cation diffusion in Gd2Ti2O7 pyrochlore and report non-monotonic evolution of cation diffusivity.Romain PerriotBlas P. UberuagaRichard J. ZamoraDanny PerezArthur F. VoterNature PortfolioarticleScienceQENNature Communications, Vol 8, Iss 1, Pp 1-8 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Romain Perriot Blas P. Uberuaga Richard J. Zamora Danny Perez Arthur F. Voter Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics
description	Diffusion plays an important role in sintering, damage tolerance and transport. Here authors perform classical and accelerated molecular dynamics simulations of vacancy-mediated cation diffusion in Gd2Ti2O7 pyrochlore and report non-monotonic evolution of cation diffusivity.
format	article
author	Romain Perriot Blas P. Uberuaga Richard J. Zamora Danny Perez Arthur F. Voter
author_facet	Romain Perriot Blas P. Uberuaga Richard J. Zamora Danny Perez Arthur F. Voter
author_sort	Romain Perriot
title	Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics
title_short	Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics
title_full	Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics
title_fullStr	Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics
title_full_unstemmed	Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics
title_sort	evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/c55c15f5bf7445c3842018087b432bf3
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Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics

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