Improved interatomic potential for stressed Si, O mixed systems

T. Watanabe; D. Yamasaki; K. Tatsumura; I. Ohdomari

doi:10.1016/j.apsusc.2004.05.035

Improved interatomic potential for stressed Si, O mixed systems

T. Watanabe, D. Yamasaki, K. Tatsumura, I. Ohdomari

School of Fundamental Science and Engineering

Research output: Contribution to journal › Conference article › peer-review

52 Citations (Scopus)

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
Pages (from-to)	207-213
Number of pages	7
Journal	Applied Surface Science
Volume	234
Issue number	1-4
DOIs	https://doi.org/10.1016/j.apsusc.2004.05.035
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

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title = "Improved interatomic potential for stressed Si, O mixed systems",

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.",

keywords = "SiO film, Steric hindrance, Three-body term",

author = "T. Watanabe and D. Yamasaki and K. Tatsumura and I. Ohdomari",

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pages = "207--213",

journal = "Applied Surface Science",

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note = "The Ninth International Conference on the Formation of Semicon ; Conference date: 15-09-2003 Through 19-09-2003",

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T1 - Improved interatomic potential for stressed Si, O mixed systems

AU - Watanabe, T.

AU - Yamasaki, D.

AU - Tatsumura, K.

AU - Ohdomari, I.

PY - 2004/7/15

Y1 - 2004/7/15

N2 - 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.

AB - 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.

KW - SiO film

KW - Steric hindrance

KW - Three-body term

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