calculation (id: 19) for 14 Å tobermorite via DL_POLY * CementFF (id:17)

calculation id: 19

added on 2016-07-19 12:30:19.990890 by aslam


type
implementation
system

forcefield
code

description

Bulk simulation of 14 Å tobermorite. Unit cell is replicated 4x3x1 in a b and c direction respectively to get the bulk structure.

S.C. Galmarini, Atomistic simulation of cementitious systems, EPFL, 2013. doi:10.5075/epfl-thesis-5754.


references
  • none
files

results
type value unit error comment
lattice constant a 6.86 Å 0.34
lattice constant b 7.27 Å 0.36
lattice constant c 28.0 Å 1.4
angle alpha 88.0 ° 10.0
angle beta 91.0 ° 10.0
angle gamma 123.0 ° 10.0