Journal of Nanomaterials / 2020 / Article / Tab 3

Research Article

Molecular Dynamics Study on SiO2 Interfaces of Nonfiring Solids

Table 3

Calculation condition on tensile simulation.

Calculation modelO modelSi modelOH modelβ-Tridymite

Numbers of atoms1125103512151080
PotentialReaxFF
Boundary conditionPeriodic boundary
EnsembleNPT → NVT
(Å)25.23525.23525.23525.235
(Å)13.112513.112513.112513.1125
(Å)47.57246.414949.357849.572
Pressure (Pa)0
Temperature (K)300
Tensile direction direction
Strain rate (fs-1)-5
Calculation time (ps)2.5→5.0

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