Abstract
We propose an improved formula of a previous interatomic potential for Si, O mixed systems. The new potential is designed so as to more accurately reproduce the structural property of compressively strained SiO 2 structures, by reducing unnatural steric hindrance caused by a long-range part of a three-body term. As the results of the improvement, (1) compressive stress in SiO 2 film, which was highly overestimated to be 13GPa by the earlier potential, is reduced to 2.7GPa, and (2) a spurious peak in Si-O pair correlation function of SiO 2 film disappeared. A limitation of the conventional interatomic potentials and its solution are also discussed.
Original language | English |
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Pages (from-to) | 207-213 |
Number of pages | 7 |
Journal | Applied Surface Science |
Volume | 234 |
Issue number | 1-4 |
DOIs | |
Publication status | Published - 2004 Jul 15 |
Event | The Ninth International Conference on the Formation of Semicon - Madrid, Spain Duration: 2003 Sep 15 → 2003 Sep 19 |
Keywords
- SiO film
- Steric hindrance
- Three-body term
ASJC Scopus subject areas
- Chemistry(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Surfaces, Coatings and Films