calculation (id: 31) for Portlandite (Trigonal crystal system) via GULP * ReaxFF (id:22)

calculation id: 31

added on 2017-08-31 13:07:46.155859 by Hegoi


type
implementation
system

forcefield
code

description

Energy minimisation and calculation of elastic constants. 2x2x2 supercell used


references
files
  • none

results
type value unit error comment
lattice constant a 0.366 nm 0.001
lattice constant b 0.366 nm 0.001
lattice constant c 0.486 nm 0.001
angle gamma 120.0 ° 0.0
bulk modulus 45.0 GPa 0.0
shear modulus 21.0 GPa 0.0
Poisson ratio 0.3 n/a 0.0