various mechanical options

configs/params_system_LFP_2D.cfg

@@ -1,17 +1,21 @@
 [Sim Params]
-profileType = CV
-Crate = 5
-tramp = 0
-Vmax = 6.0
-Vmin = 3.1
-Vset = 3.6
+profileType = CCsegments
+Crate = 3
+tramp = 0.01
+Vmax = 5
+Vmin = 2.8
+Vset = 3.5
 power = 1
-segments = [(0,10)]
+# segments = [(3,19),(0,1),(-3,20)]
+# segments = [(0.05,1100)]
+# segments = [(0,5),(0.1,540)]
+# segments = [(0,5),(3,20)]
+segments = [(5,11)]
 prevDir = false
-tend = 300
-tsteps = 200
-relTol = 1e-7
-absTol = 1e-7
+tend = 5000
+tsteps = 300
+relTol = 1e-5
+absTol = 1e-5
 T = 298
 nonisothermal = false
 randomSeed = true
@@ -37,13 +41,13 @@ k0_foil = 8
 Rfilm_foil = 0
 
 [Particles]
-mean_c = 50e-9
+mean_c = 100e-9
 stddev_c = 0e-9
 mean_a = 100e-9
 stddev_a = 1e-9
 specified_psd_c = False
 specified_psd_a = False
-cs0_c = 0.99
+cs0_c = 0.01
 cs0_a = 0.99
 
 [Conductivity]

mpet/config/schemas.py

@@ -179,6 +179,7 @@ def tobool(value):
                           'Dfunc': str,
                           Optional('Mfunc', default=None): str,
                           Optional('Mfunc_filename', default=None): str,
+                          Optional('meta', default=False): Use(tobool),
                           Optional('Epsfunc', default=None): str,
                           Optional('Epsfunc_filename', default=None): str,
                           Optional('E_D', default=0.): Use(float),

mpet/electrode/materials/LiFePO42D.py

@@ -55,23 +55,24 @@ def LiFePO42D(self, c_mat, ybar, T, muR_ref):
         # regular solution
         # muR = T*np.log(c_mat/(1- defect_mat -c_mat)) + self.get_trode_param("Omega_a")*(1- defect_mat -2*c_mat)
         muR = mu(c_mat, defect_mat, L_Li,T)
-        b = 0.3
-        pi = 3.14159
-        a = -0.11
-        phi = -700
-        muR_meta_1 = a*20*pi*np.cos(pi*c_mat-b)*(np.sin(pi*c_mat-b))**19
-        muR_meta_2 = phi*6*((c_mat*(1-c_mat))**5)*(1-2*c_mat)
-        muR += 0*(muR_meta_1 + muR_meta_2)
+        if self.get_trode_param("meta"):
+            b = 0.1
+            pi = 3.14159
+            a = -0.05
+            muR_meta_1 = a*20*pi*np.cos(pi*(c_mat-b))*(np.sin(pi*(c_mat-b)))**19
+            muR += muR_meta_1
 
         # non-homogeneous
         muR += -self.get_trode_param("kappa_x")*curvx - self.get_trode_param("kappa_y")*curvy
+
         if self.get_trode_param("mechanics") == False:
             y_vert_avg = np.average(c_mat, axis=1)
             y_oriz_avg = np.average(c_mat, axis=0)
             muR += self.get_trode_param("Bx")*np.subtract(c_mat,y_oriz_avg)
             for i in np.arange(Nx):
                 y = c_mat[i,:]
                 muR[i,:] += self.get_trode_param("By")*(y - y_vert_avg[i])
+
         actR_mat = np.exp(muR/T)
         muR += muRtheta + muR_ref
         return muR, actR_mat

mpet/electrode/mechanics/mech_LiFePO4.py

@@ -1,50 +1,6 @@
 import numpy as np
 
 def mech_LiFePO4():
-    # FePo4 elastic constants (GPa)
-    c11 = 157.4
-    c22 = 175.8
-    c33 = 154
-    c44 = 37.8
-    c55 = 49.05
-    c66 = 51.6
-    c13 = 51.2
-    c12 = 53.35
-    c23 = 32.7
-
-    # c11 = 175.9
-    # c22 = 153.6
-    # c33 = 135.0
-    # c44 = 38.8
-    # c55 = 47.5
-    # c66 = 55.6
-    # c13 = 54.0
-    # c12 = 29.6
-    # c23 = 19.6
-
-    # Cij = np.array([
-    #     [c11, c12, c13, 0, 0, 0],
-    #     [c12, c22, c23, 0, 0, 0],
-    #     [c13, c23, c33, 0, 0, 0],
-    #     [0,   0,   0, c44, 0, 0],
-    #     [0,   0,   0, 0, c55, 0],
-    #     [0,   0,   0, 0, 0, c66]
-    #     ])
-
-    # strain
-    # e01 = 0.0517
-    # e02 = 0.0359
-    # e03 = -0.0186
-    e01 = 0.05
-    e02 = 0.028
-    e03 = -0.025
-
-    # strain_tensor = np.array([
-    #     [e01, 0, 0],
-    #     [0, e02, 0],
-    #     [0, 0, e03]
-    # ])
-
     # rotatated -45 degrees
     Cij = np.array([
         [152.5, 43, 54.4,   0, 0.85,  0],

mpet/electrode/mechanics/mech_LiFePO4_100.py

@@ -0,0 +1,41 @@
+import numpy as np
+
+def mech_LiFePO4_100():
+    # FePo4 elastic constants (GPa)
+    c11 = 157.4
+    c22 = 175.8
+    c33 = 154
+    c44 = 37.8
+    c55 = 49.05
+    c66 = 51.6
+    c13 = 51.2
+    c12 = 53.35
+    c23 = 32.7
+
+    Cij = np.array([
+        [c11, c12, c13, 0, 0, 0],
+        [c12, c22, c23, 0, 0, 0],
+        [c13, c23, c33, 0, 0, 0],
+        [0,   0,   0, c44, 0, 0],
+        [0,   0,   0, 0, c55, 0],
+        [0,   0,   0, 0, 0, c66]
+        ])
+
+    # strain
+    # e01 = 0.0517
+    # e02 = 0.0359
+    # e03 = -0.0186
+    e01 = 0.05
+    e02 = 0.028
+    e03 = -0.025
+
+    strain_tensor = np.array([
+        [e01, 0, 0],
+        [0, e02, 0],
+        [0, 0, e03]
+    ])
+
+    e0 = np.array([strain_tensor[0,0], strain_tensor[1,1], strain_tensor[2,2],
+                   strain_tensor[1,2], strain_tensor[0,2], strain_tensor[0,1]])
+
+    return Cij*1e9, e0

mpet/electrode/mechanics/mech_LiFePO4_minus.py

@@ -0,0 +1,23 @@
+import numpy as np
+
+def mech_LiFePO4_minus():
+    # rotatated -45 degrees
+    Cij = np.array([
+        [152.5, 43, 54.4,   0, -0.85,  0],
+        [43, 175.8, 43,     0, -10.32, 0],
+        [54.4, 43, 152.5,   0, -0.85,  0],
+        [0,     0,   0,     44.7, 0,    6.9],
+        [-0.85,-10.32,-0.85,  0,  52.25, 0],
+        [0,   0,   0,       6.9,   0,  44.7]
+        ])
+
+    strain_tensor = np.array([
+        [0.0125,    0,   -0.0375],
+        [0,         0.028,     0],
+        [-0.0375,   0,    0.0125]
+    ])
+
+    e0 = np.array([strain_tensor[0,0], strain_tensor[1,1], strain_tensor[2,2],
+                   strain_tensor[1,2], strain_tensor[0,2], strain_tensor[0,1]])
+
+    return Cij*1e9, e0

mpet/electrode/mechanics/tanh.py

@@ -0,0 +1,9 @@
+import numpy as np
+
+def tanh(e,c):
+    coeff = 3
+    eps_a = np.tanh(coeff*(c-0.5))
+    eps_0 = np.tanh(coeff*(-0.5))
+    eps_1 = np.tanh(coeff*(0.5))
+    eps = (eps_a-eps_0)/(eps_1-eps_0)
+    return e*eps

mpet/mod_electrodes.py

@@ -219,7 +219,7 @@ def sld_dynamics_2D1var(self, c_mat, muO, act_lyte, noise):
             else:
                 Flux_bc = -self.Rxn(k)*self.get_trode_param("delta_L")
 
-            Flux_vec = calc_flux_CHR_2D(c_vec, muR_vec, self.get_trode_param("D"), Dfunc,
+            Flux_vec = calc_flux_CHR_2D(c_vec, 0, muR_vec, self.get_trode_param("D"), Dfunc,
                                      self.get_trode_param("E_D"), Flux_bc, dr,
                                      self.T_lyte(), noise)
             if self.get_trode_param("shape") == "plate":
@@ -903,9 +903,9 @@ def calc_flux_CHR_2D(c, str, mu, D, Dfunc, E_D, Flux_bc, dr, T, noise):
     Flux_vec[0] = 0
     Flux_vec[-1] = Flux_bc
     c_edges = utils.mean_linear(c)
-    str_vert_edges = utils.mean_linear(str[:,1])
-    str_a = utils.mean_linear(str[:,0])
-    str_c = utils.mean_linear(str[:,2])
+    # str_vert_edges = utils.mean_linear(str[:,1])
+    # str_a = utils.mean_linear(str[:,0])
+    # str_c = utils.mean_linear(str[:,2])
     # D_of_c_eps = D*(c_edges*(1-c_edges))*np.exp(100*str_vert_edges)
     # D_of_c_eps = D*(c_edges*(1-c_edges))*np.exp(100*0.04*c_edges)
     D_of_c_eps = D*(c_edges*(1-c_edges))
@@ -974,7 +974,7 @@ def calc_muR_el(c_mat, u_x, u_y, conf, trode, ind, Mfunc, Epsfunc):
     # pier symm
     Nx = np.size(c_mat, 0)
     Ny = np.size(c_mat, 1)
-    dxs = 1./(Nx)
+    dxs = 1./(Nx-2)
     dys = 1./(Ny-1)
 
     max_conc = conf[trode, "rho_s"]
@@ -998,11 +998,15 @@ def calc_muR_el(c_mat, u_x, u_y, conf, trode, ind, Mfunc, Epsfunc):
     e1 = e1_tmp[:,1:] # Nx-2, Ny-1
 
     e2_tmp = np.diff(u_y_tmp, axis=1)/dys # Nx-1, Ny-1
+    # e2_tmp[:,0] = e2_tmp[:,0]*2
+    # e2_tmp[:,-1] = e2_tmp[:,-1]*2
     e2 = e2_tmp[1:-1,:] # Nx-2, Ny-1
 
     duydx_tmp = np.diff(u_y_tmp[:,1:], axis=0)/dxs # Nx-1, Ny -1
     duydx = 0.5*(duydx_tmp[1:,:] + duydx_tmp[:-1,:]) # Nx-2, Ny -1
     duxdy_tmp = np.diff(u_x_tmp, axis=1)/dys # Nx-2, Ny-1
+    # duxdy_tmp[0,:] = duxdy_tmp[0,:]*2
+    # duxdy_tmp[-1,:] = duxdy_tmp[-1,:]*2
     duxdy = 0.5*(duxdy_tmp[1:,:] + duxdy_tmp[:-1,:]) # Nx-2, Ny-1
     e12 = 0.5*(duydx + duxdy) # Nx-2 , Ny-1 
 
@@ -1022,7 +1026,7 @@ def calc_muR_el(c_mat, u_x, u_y, conf, trode, ind, Mfunc, Epsfunc):
             e_mat[i,j,:] = np.array([e1[i,j]- Epsfunc(e0[0],c_mat[i+1,j]),
                                     e2[i,j]- Epsfunc(e0[1],c_mat[i+1,j]),
                                     0,
-                                    0 -  Epsfunc(e0[3],c_mat[i+1,j]),
+                                    0 - Epsfunc(e0[3],c_mat[i+1,j]),
                                     0 - Epsfunc(e0[4],c_mat[i+1,j]),
                                     e12[i,j]- Epsfunc(e0[5],c_mat[i+1,j])
                                     ])
@@ -1051,12 +1055,16 @@ def div_stress(sigma_mat_temp, Nx, Ny):
     dsigma1dx_mat = 0.5*(dsigma1dx_mat_tmp[1:,:] + dsigma1dx_mat_tmp[:-1,:]) # Nx-2, Ny-1
 
     dsigma2dy_mat_tmp = np.diff(sigma_mat_temp[:,:,1], axis=1)/dys # Nx, Ny-1
+    # dsigma2dy_mat_tmp[:,0] = dsigma2dy_mat_tmp[:,0]*2 
+    # dsigma2dy_mat_tmp[:,-1] = dsigma2dy_mat_tmp[:,-1]*2
     dsigma2dy_mat = dsigma2dy_mat_tmp[1:-1,:] # Nx-2, Ny-1
 
     dsigma12dx_mat_tmp = np.diff(sigma_mat_temp[:,:-1,3], axis=0)/dxs # Nx, Ny -1
     dsigma12dx_mat = 0.5*(dsigma12dx_mat_tmp[1:,:]+dsigma12dx_mat_tmp[:-1,:]) # Nx-2, Ny-1
 
     dsigma12dy_mat_tmp = np.diff(sigma_mat_temp[:,:,3], axis=1)/dys # Nx, Ny-1
+    # dsigma12dy_mat_tmp[:,0] = dsigma12dy_mat_tmp[:,0]*2
+    # dsigma12dy_mat_tmp[:,-1] = dsigma12dy_mat_tmp[:,-1]*2
     dsigma12dy_mat = dsigma12dy_mat_tmp[1:-1,:] # Nx-2, Ny-1
 
     div_stress_mat = np.zeros((Nx-2,Ny-1,2), dtype=object)

mpet/sim.py

@@ -106,7 +106,7 @@ def SetUpVariables(self):
                                     # e02 = 0.0359
                                     e01 = 0.0125
                                     e02 = 0.028
-                                    dxs = 1/Nij
+                                    dxs = 1/(Nij-2)
                                     dys = 1/(N_ver_ij-1)
                                     u_x_tmp = np.zeros((Nij-2,N_ver_ij-1))
                                     u_y_tmp = np.zeros((Nij-2,N_ver_ij-1))