TY - JOUR
T1 - Improved interatomic potential for stressed Si, O mixed systems
AU - Watanabe, T.
AU - Yamasaki, D.
AU - Tatsumura, K.
AU - Ohdomari, I.
N1 - Funding Information:
This work has been supported by a Grant-in-Aid for COE Research from the MEXT, Japan, partly by a grant from JST-PRESTO, and by a grant for the promotion of the advancement of education and research in graduate schools from the Promotion and Mutual Aid Corporation for Private Schools of Japan. This research was done at the 21COE program “Center for the Practical Nano-Chemistry” sponsored by MEXT, Japan.
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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U2 - 10.1016/j.apsusc.2004.05.035
DO - 10.1016/j.apsusc.2004.05.035
M3 - Conference article
AN - SCOPUS:3342983212
VL - 234
SP - 207
EP - 213
JO - Applied Surface Science
JF - Applied Surface Science
SN - 0169-4332
IS - 1-4
T2 - The Ninth International Conference on the Formation of Semicon
Y2 - 15 September 2003 through 19 September 2003
ER -