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added UG for surface kinetics
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KulaginVladimir committed Jul 11, 2024
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2 changes: 1 addition & 1 deletion docs/source/theory.rst
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Expand Up @@ -287,7 +287,7 @@ Evolution of hydrogen surface concentration is determined by the atomic flux bal
:width: 800
:alt: Idealised potential energy diagram for hydrogen near a surface of an endothermic metal. Energy levels are measured from the :math:`\mathrm{H}_2` state

Potential energy diagram for hydrogen near a surface of an endothermic metal. Energy levels are measured from the :math:`\mathrm{H}_2` state
Idealised potential energy diagram for hydrogen near a surface of an endothermic metal. Energy levels are measured from the :math:`\mathrm{H}_2` state

The governing equation for surface species is:

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25 changes: 25 additions & 0 deletions docs/source/userguide/boundary_conditions.rst
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Expand Up @@ -105,6 +105,31 @@ Where :math:`Kd` is the dissociation coefficient, :math:`P` is the partial press

my_bc = DissociationFlux(surfaces=2, Kd_0=2, E_Kd=0.1, P=1e05)

Kinetic surface model (1D)
^^^^^^^^^^^^^^^^^^^^^^^^^^

Surface kinetic model can be included to account for the evolution of adsorbed hydrogen on a surface with the :class:`festim.SurfaceKinetics` class.
Refer to the :ref:`theory` section for more details.

.. testcode:: BCs

from festim import t
import fenics as f

def k_bs(T, surf_conc, t):
return 1e13*f.exp(-0.2/k_b/T)

def k_sb(T, surf_conc, t):
return 1e13*f.exp(-1.0/k_b/T)

def J_vs(T, surf_conc, t):

J_des = 2e13*surf_conc**2*f.exp(-1.2/k_b/T)
J_ads = 1e17*(1-surf_conc/1e17)**2*f.conditional(t<10, 1, 0)

return J_ads - J_des

my_bc = SurfaceKinetics(k_bs=k_bs, k_sb=k_sb, lambda_IS=1.1e-10, n_surf=1e17, n_IS=6.3e28, J_vs=J_vs, surfaces=3, initial_condition=0, t=t)

Sievert's law of solubility
^^^^^^^^^^^^^^^^^^^^^^^^^^^
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