Charge-transfer interatomic potential for investigation of the thermal-oxidation growth process of silicon
S Takamoto, T Kumagai, T Yamasaki, T Ohno… - Journal of Applied …, 2016 - pubs.aip.org
A charge-transfer interatomic potential, based on the hybrid-Tersoff potential that
incorporates a covalent-ionic mixed-bond nature, was developed to reproduce the growth
process of the thermal oxidation of silicon. A fitting process was employed with various
reference structures sampled by MD. Actively exploring and learning the wide-range of
phase space enabled us to develop a robust interatomic potential. Our interatomic potential
reproduced the bulk properties of Si and SiO 2 polymorphs well, in addition to the radial …
incorporates a covalent-ionic mixed-bond nature, was developed to reproduce the growth
process of the thermal oxidation of silicon. A fitting process was employed with various
reference structures sampled by MD. Actively exploring and learning the wide-range of
phase space enabled us to develop a robust interatomic potential. Our interatomic potential
reproduced the bulk properties of Si and SiO 2 polymorphs well, in addition to the radial …