Ab initiocalculations of rigid-body displacements at the Σ5 (210) tilt grain boundary inTiO2

Autor:	S. J. Pennycook, R. F. Wood, Susan B. Sinnott
Rok vydání:	2000
Předmět:	Condensed Matter::Materials Science Work (thermodynamics) Materials science Condensed matter physics Ab initio quantum chemistry methods Resolution (electron density) Ab initio Ionic bonding Boundary (topology) Grain boundary Rigid body
Zdroj:	Physical Review B. 61:15645-15648
ISSN:	1095-3795 0163-1829
DOI:	10.1103/physrevb.61.15645
Popis:	Through extensive ab initio total energy calculations of the {sigma}5 (210) grain boundary in TiO{sub 2} (rutile), the remarkably large rigid-body contractions found by high resolution electron microscopy and Z-contrast imaging are explored. Unlike previous calculations, this work emphasizes the importance of the displacements of the two halves of the bicrystal towards one another. Previous experimental work suggests that the stochiometry and ionic charges at the boundary are preserved at their bulk values and therefore vacancies and impurities within the grain boundary core were not considered. The calculations predict no significant rigid-body contraction or expansion. The implications of this result for both computational and experimental studies of rigid-body displacements at grain boundaries are discussed. (c) 2000 The American Physical Society.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::69fa8d6d276d68e7586faa9fb3a002ac https://doi.org/10.1103/physrevb.61.15645 Zobrazit plný text záznamu