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