calculation (id: 18) for Tricalcium silicate (Triclinic crystal system) via Material Studio - Discover * INTERFACE Force Field (id:15)

calculation id: 18

added on 2016-07-12 12:40:28.294799 by ratanpoly


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description

Cell parameters of triclinic tricalcium silicate crystal according to molecular dynamics simulation in the NPT ensemble using the PCFF type force field under standard temperature and pressure*.

The force field parameters used in this study are presented in JPCC 2013 paper of Mishra et al., and are the same as published including one change in the Si-O equilibrium bond parameter r0 from 168 to 172 pm for the triclinic mineral.

For further details, please contact Ratan Mishra (rkmishra@ethz.ch or rkm15@zips.uakron.edu)


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results
type value unit error comment
lattice constant a 2.3448 nm 0.0 PCFF, COMPASS
lattice constant b 1.3695 nm 0.0 PCFF, COMPASS
lattice constant c 1.4158 nm 0.0 PCFF, COMPASS
angle alpha 104.9 ° 0.0 PCFF, COMPASS
angle beta 90.0 ° 0.0 PCFF, COMPASS
angle gamma 94.4 ° 0.0 PCFF, COMPASS
density 3.117 g/cm3 0.0 PCFF, COMPASS