Molecular dynamics simulations of γ-alumina surface stabilization by deposited silicon ions

✍ Scribed by Slawomir Blonski; Stephen H. Garofalini

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 715 KB
• Volume: 211
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)80146-g

✦ Synopsis

Molecular dynamics simulations of the pure and doped surfaces of y-alumina have been performed. An onset of surface diffusion is observed in the pure samples near the temperature of 1200 K. The instability is caused by the cation vacancies adjacent to the surface. Silicon ions deposited into the vacancies reduce mobility of the surface ions and prevent the onset of diffusion. This forms a microscopic picture of the role of additives in stabilization of the y-alumina surfaces. Presence of the vacancies and their closing by the dopant ions also enables a new interpretation of the recent LEJS data.