def diamond_110_001(el, a0, n, crack_surface=[1,1,0], crack_front=[0,0,1],
skin_x=1.0, skin_y=1.0, vac=5.0):
nx, ny, nz = n
third_dir = np.cross(crack_surface, crack_front)
directions = [ third_dir, crack_surface, crack_front ]
if np.linalg.det(directions) < 0:
third_dir = -third_dir
directions = [ third_dir, crack_surface, crack_front ]
a = Diamond(el, latticeconstant = a0, size = [ nx,ny,nz ],
directions = directions)
sx, sy, sz = a.get_cell().diagonal()
a.translate([a0/100,a0/100,a0/100])
a.set_scaled_positions(a.get_scaled_positions())
a.center()
lx = skin_x*sx/nx
ly = skin_y*sy/ny
r = a.get_positions()
g = np.where(
np.logical_or(
np.logical_or(
np.logical_or(
r[:, 0] < lx, r[:, 0] > sx-lx),
r[:, 1] < ly),
r[:, 1] > sy-ly),
np.zeros(len(a), dtype=int),
np.ones(len(a), dtype=int))
a.set_array('groups', g)
a.set_cell([sx+2*vac, sy+2*vac, sz])
a.translate([vac, vac, 0.0])
a.set_pbc([False, False, True])
return a
def diamond_110_110(el, a0, n, crack_surface=[1,1,0],
crack_front=[1,-1,0],
skin_x=0.5, skin_y=1.0,
central_x=-1.0, central_y=-1.0,
vac=5.0):
nx, ny, nz = n
third_dir = np.cross(crack_surface, crack_front)
a = Diamond(el,
latticeconstant = a0,
size = [nx, ny, nz],
directions = [third_dir, crack_surface, crack_front]
)
sx, sy, sz = a.get_cell().diagonal()
a.translate([sx/(8*nx), sy/(4*ny), sz/(4*nz)])
a.set_scaled_positions(a.get_scaled_positions())
skin_x = skin_x*sx/nx
skin_y = skin_y*sy/ny
r = a.get_positions()
g = np.where(
np.logical_or(
np.logical_or(
np.logical_or(
r[:, 0] < skin_x, r[:, 0] > sx-skin_x),
r[:, 1] < skin_y),
r[:, 1] > sy-skin_y),
np.zeros(len(a), dtype=int),
np.ones(len(a), dtype=int))
g = np.where(
np.logical_or(
np.logical_or(
np.logical_or(
r[:, 0] < sx/2-central_x, r[:, 0] > sx/2+central_x),
r[:, 1] < sy/2-central_y),
r[:, 1] > sy/2+central_y),
g,
2*np.ones(len(a), dtype=int))
a.set_array('groups', g)
a.set_cell([sx+2*vac, sy+2*vac, sz])
a.translate([vac, vac, 0.0])
a.set_pbc([False, False, True])
return a