TY - JOUR
T1 - Novel Interatomic Potential Energy Function for Si, O Mixed Systems
AU - Watanabe, Takanobu
AU - Fujiwara, Hiroki
AU - Noguchi, Hidekazu
AU - Hoshino, Tadatsugu
AU - Ohdomari, Iwao
PY - 1999/4/1
Y1 - 1999/4/1
N2 - A novel interatomic potential energy function is proposed for condensed systems composed of silicon and oxygen atoms, from SiO2 to Si crystal. The potential function is an extension of the Stillinger-Weber potential, which was originally designed for pure Si systems. All parameters in the potential function were determined based on ab initio molecular orbital calculations of small clusters. Without any adjustment to empirical data, the order of stability of five silica polymorphs is correctly reproduced. This potential realizes a large-scale modeling of SiO2/Si interface structures on average workstation computers.
AB - A novel interatomic potential energy function is proposed for condensed systems composed of silicon and oxygen atoms, from SiO2 to Si crystal. The potential function is an extension of the Stillinger-Weber potential, which was originally designed for pure Si systems. All parameters in the potential function were determined based on ab initio molecular orbital calculations of small clusters. Without any adjustment to empirical data, the order of stability of five silica polymorphs is correctly reproduced. This potential realizes a large-scale modeling of SiO2/Si interface structures on average workstation computers.
KW - Bond-softening function
KW - Interatomic potential function
KW - Molecular dynamics
KW - SiO/Si interface
KW - Stillinger-Weber potential
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U2 - 10.1143/jjap.38.l366
DO - 10.1143/jjap.38.l366
M3 - Article
AN - SCOPUS:0032624531
VL - 38
SP - 366
EP - 369
JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes
SN - 0021-4922
IS - 4 PART 2
ER -