Molecular Dynamics Study on SiO₂ Interfaces of Nonfiring Solids

Table 3

Calculation condition on tensile simulation.

Calculation model	O model	Si model	OH model	β-Tridymite
Numbers of atoms	1125	1035	1215	1080
Potential	ReaxFF
Boundary condition	Periodic boundary
Ensemble	NPT → NVT
(Å)	25.235	25.235	25.235	25.235
(Å)	13.1125	13.1125	13.1125	13.1125
(Å)	47.572	46.4149	49.3578	49.572
Pressure (Pa)	0
Temperature (K)	300
Tensile direction	direction
Strain rate (fs^-1)	^-5
Calculation time (ps)	2.5→5.0