Mass Diffusion Analysis

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First
Advanced CAE: Mass Diffusion Analysis
© 2012 The CAE Team. All rights reserved. 2-1

First Edition
CHAPTER Advanced CAE
10 M.Khaleghi
M.Shiri
M.M.Dastgerdi Mass Diffusion Analysis
© 2012 The CAE Team. All rights reserved.

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Introduction
• Diffusion: the movement of particles in a solid from an area of high
concentration to an area of low concentration, resulting in the
uniform distribution of the substance.
• Diffusion is process which is NOT due to the action of a force, but
a result of the random movements of atoms (statistical problem).
• The governing equations are an extension of Fick's equations, to
allow for nonuniform solubility of the diffusing substance in the
base material.
• Abaqus/Standard provides for the modeling of the transient or
steady-state diffusion of one material through another, such as the
diffusion of hydrogen through a metal.

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Molecular diffusion from a microscopic and macroscopic point of view
• Initially, there are solute molecules on the left side of a barrier (purple line)
and none on the right. The barrier is removed, and the solute diffuses to fill
the whole container. Top: A single molecule moves around randomly.
Middle: With more molecules, there is a clear trend where the solute fills
the container more and more uniformly. Bottom: With an enormous
number of solute molecules, randomness becomes undetectable: The solute
appears to move smoothly and systematically from high-concentration
areas to low-concentration areas. This smooth flow is described by Fick's
laws.

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Particles Motion Mechanisms
• Brownian motion is the seemingly random movement of particles
suspended in a liquid or gas.
• Solids – vacancy diffusion or interstitial diffusion.

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Diffusion Mechanisms
• Atoms in solid materials are in constant motion, rapidly changing
positions.
• For an atom to move, 2 conditions must be met:
1. There must be an empty adjacent site, and
2. The atom must have sufficient (vibrational) energy to break
bonds atom
specific with movement After
its neighboring atoms some
and thentime
cause lattice
distortion during the displacement.
C
At a specificCtemperature, only a small fraction of the atoms is
capable of motion by diffusion. This fraction increases with
rising temperature.
A D
• There are 2 dominant models for metallic diffusion:A
1. InterstitialDDiffusion
B
2. Vacancy Diffusion
B
Self-Diffusion
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Interstitial Diffusion
• Interstitial diffusion: smaller atoms (H,C,O, N) can diffuse between
atoms.
• More rapid than vacancy diffusion due to more mobile small atoms
and more empty interstitial sites.

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Vacancy Diffusion
• atoms exchange with vacancies
• applies to substitutional impurity atoms
• rate depends on:
-- number of vacancies
-- activation energy to exchange.
increasing elapsed time

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Steady-State Diffusion
• Consider diffusion of solute atoms (b) in solid state solution (AB) in
direction x between two parallel atomic planes (separated by Δx)
• If there is no changes with time in CB at these planes – such diffusion
condition is called steady-state diffusion.
• Fick's first law relates the diffusive
flux to the concentration under the
assumption of steady state. In one
dimension, the law is:
J – flux of atoms : the number of particles

which pass through a unit area in a unit of
time;
D – diffusivity or diffusion coefficient;
dC/dx – concentration gradient;
© 2012 The CAE Team. All rights reserved. 2 - 10

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Flux
• In transport phenomena (heat transfer, mass transfer and fluid

dynamics), flux is defined as the rate of flow of a property per unit area,
which has the dimensions [quantity]·[time]−1·[area]
• Some of the most common forms of flux:
1. Momentum flux,(N·s·m−2·s−1). (Newton's law of viscosity)
2. Heat flux, (J·m−2·s−1). (Fourier's law of conduction)
3. Diffusion flux, the rate of movement of molecules across a unit area
(mol·m−2·s−1). (Fick's law of diffusion)
4. Particle flux, the rate of transfer of particles through a unit area
([number of particles] m−2·s−1)
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Diffusivity
• Diffusivity D depends on:
1. Diffusion mechanism
2. Temperature of diffusion
3. Type of crystal structure (BCC > FCC)
4. Crystal imperfections
5. Concentration of diffusing species

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Diffusion and Temperature
• Diffusion coefficient increases with increasing T.
𝑄
− 𝑑ൗ𝑅𝑇
𝐷 = 𝐷0 𝑒
• D= diffusion coefficient [m2/s]
• D0= pre-exponential [m2/s]
• Qd= activation energy [J/mol or eV/atom]
• R= gas constant [8.314 J/mol-K]
• T= absolute temperature [K]

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Non-Steady-State Diffusion
• Fick's second law predicts how diffusion causes the concentration
to change with time:
• In practice the concentration of solute atoms at any point in the
material changes with time (non-steady-state diffusion).
• For non-steady-state condition, diffusion
coefficient, D - NOT dependent on time:
• If D ≠ D(x) , in 1D case:
• In 3D case:
Change in concentration in
2 semi-infinite rods of Cu
and Ni caused by diffusion.

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Gas Diffusion Into A Solid
• Let us consider the case of a gas A diffusing into a solid B:
• CS – surf. C of element in gas diffusing into the surface

• Co – initial uniform concentration of element in solid
• D – diffusivity of diffusing solute element
• erf – mathematical function called error function
• x - distance from surface
• t – time

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Application: Case Hardening
• Carburizing is the addition of carbon to the
surface of low-carbon steels at temperatures
ranging from 1560°F to 1740°F.
• Hardening is achieved when a high carbon
martensitic case with good wear and fatigue
resistance is superimposed on a tough, low-
carbon steel core.
• Case hardening or surface hardening is the
process of hardening the surface of a metal, often
a low carbon steel, by diffusing elements into the
material's surface, forming a thin layer of a harder
alloy.
• Carbon atoms diffuse into the iron lattice atoms at Carbide band saw
blade can cut
the surface. through case
• The C atoms make iron (steel) harder. hardened materials.

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Application: Hot-dip Galvanizing
• Hot-dip galvanizing is a form of
galvanization. It is the process of coating iron,
steel, or aluminum with a thin zinc layer, by
passing the metal through a molten bath of
zinc at a temperature of around 860 °F (460
°C).
• When exposed to the atmosphere, the pure
zinc (Zn) reacts with oxygen (O2) to form
Galvanized steel and coils popular
for applications in industrial
zinc oxide (ZnO), which further reacts with
goods, automobile components, carbon dioxide (CO2) to form zinc carbonate
precision tubes, consumer durable (ZnCO3), a dull grey, fairly strong material.
and many more.
• In many environments, the steel below the
coating will be protected from further
corrosion.
• Galvanized steel is widely used in
applications where rust resistance is needed.
Galvanized i-beams.
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Application: Thermal Barrier Coatings
• Thermal barrier coatings (TBC)
with a ceramic topcoat are widely
used for protecting highly loaded
gas turbine components against
overheating.
• For example, on internally cooled
turbine blades the ceramic
topcoat maintains a high
temperature difference between
the outer surface and the
underlying metallic substrate.

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Application: Chromium Diffuse
• Schematic of the microstructure
of the Co-Pt-Ta-Cr film after
annealing.
• Most of the chromium diffuses
from the grains to the grain
boundaries after the annealing
process. This helps improve the
magnetic properties of the hard
disk.

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Application: Doping by Diffusion
• Integrated circuits (ICs), found in
numerous electronic devices have been
fabricated using doping techniques.
• The base material for these ICs is
silicon that has been “doped” with
other materials.
• More precisely, controlled
concentrations of impurities have been
diffused into specific regions of the
device to change the properties
(improve electrical conductivity).

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Application: Processing Using Diffusion
• Doping silicon with phosphorus for n-type semiconductors:
• Process:
0.5 mm
1. Deposit P rich
layers on surface.
magnified image of a computer chip

silicon
2. Heat.
3. Result: Doped light regions: Si atoms
semiconductor
regions.
light regions: Al atoms

silicon

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Numerical Solutions
• Most scientists and engineers at sometime or other feel the need to
solve problems for which they cannot find an analytical solution.
• Explicit and implicit methods are approaches used in numerical
analysis for obtaining numerical solutions of time-dependent
ordinary and partial differential equations.
• Explicit methods calculate the state of a system at a later time from
the state of the system at the current time, while implicit
methods find a solution by solving an equation involving both the
current state of the system and the later one.
• Mathematically, if is the current system state and is
the state at the later time ( is a small time step), then, for an
explicit method:
while for an implicit method one solves an equation:
to find
• Mass diffusion analysis procedure use implicit method.

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Mass Diffusion Analysis In Abaqus/CAE
• The basic solution variable (used as the degree of freedom at the
nodes of the mesh) is the “normalized concentration” (often also
referred to as the “activity” of the diffusing material), ,c is
the mass concentration of the diffusing material and s is its
solubility in the base material.
• Such values can be specified as functions of time
• Any boundary condition changes to be applied during a mass
diffusion step should be given in the respective step using
appropriate amplitude definitions to specify their “time” variations

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Creating And Analyzing A Model Using The Property Module
• Both diffusivity and solubility must be defined in a mass diffusion
analysis.

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Creating And Analyzing A Model Using The Property Module
• Optionally, a Soret effect factor and a pressure stress factor can be
defined to introduce mass diffusion caused by temperature and
pressure gradients, respectively.
• The use of Fick's law also introduces temperature-driven mass
diffusion since a Soret effect factor is calculated automatically.

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Defining Diffusivity
• General chemical potential: Diffusive behavior provides the
following general chemical potential:
– is the Soret effect factor, providing diffusion because of

temperature gradient ;
– is the pressure stress factor, providing diffusion because of
the gradient of the equivalent pressure stress;
– is the temperature;
– is the temperature at absolute zero (see below);
– is the equivalent pressure stress;
material editor: Other → Mass Diffusion → Diffusivity: Law: General
• Fick's law: An extended form of Fick's law can be used as an
alternative to the general chemical potential:
material editor: Other → Mass Diffusion → Diffusivity: Law: Fick

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Temperature-driven Mass Diffusion
• Use the following options to specify general temperature-driven
mass diffusion:
material editor: Other → Mass Diffusion → Diffusivity: Law: General:
Suboptions → Soret Effect
• Use the following option to specify temperature-driven diffusion
governed by Fick's law:
material editor: Other → Mass Diffusion → Diffusivity: Law: Fick
• The Soret effect factor , , governs temperature-driven mass
diffusion. It can be defined as a function of concentration,
temperature, and/or field variables in the context of the constitutive
equation presented above.
• The Soret effect factor cannot be specified in conjunction with
Fick's law since it is calculated automatically in this case
• You can specify the value of absolute zero as a physical constant:
Any module: Model → Edit Attributes → model_name: Absolute zero
temperature
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Pressure Stress-driven Mass Diffusion
• The pressure stress factor , , governs mass diffusion driven by the
gradient of the equivalent pressure stress. It can be defined as a
function of concentration, temperature, and/or field variables in the
context of the constitutive equation presented above.
• Use the following options to specify general pressure stress-driven
mass diffusion:
Suboptions → Pressure Effect

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Mass Diffusion Driven By Both Temperature And Pressure Stress
• Specifying both and causes gradients of temperature and
equivalent pressure stress to drive mass diffusion.
• Use the following options to specify general diffusion driven by
gradients of temperature and pressure stress:
Suboptions → Soret Effect and Suboptions → Pressure Effect
• Use the following options to specify diffusion driven by the
extended form of Fick's law:
material editor: Other → Mass Diffusion → Diffusivity: Law: Fick:
Suboptions → Pressure Effect

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Creating And Analyzing A Model Using The Step Module

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Creating And Analyzing A Model Using The Load Module
• Concentration fluxes are the only loads that can be applied in a
mass diffusion analysis step.
• Boundary conditions can be applied to nodal degree of freedom 11
in any mass diffusion element to prescribe values of normalized
concentration

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Creating And Analyzing A Model Using The Mesh Module
• The mass diffusion law can be used only with the two-dimensional,
three-dimensional, and axisymmetric solid elements that are
included in the heat transfer/mass diffusion element library.

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Creating And Analyzing A Model Using The Output Module
• Element integration point variables:
• ISOL: Amount of solute at the integration point, calculated as the
product of the mass concentration and the integration point
volume.
• CONC: Mass concentration.
• MFL: Magnitude and components of the concentration flux vector
(excluding the terms due to pressure and temperature gradients).
• TEMP: Magnitude of the applied temperature field.
• Whole element variables:
• ESOL: Amount of solute in the element, calculated as the sum of ISOL
over all the element integration points.
• NFLUX: Fluxes at the nodes of the element caused by mass diffusion in
the element.
• Nodal variables:
• NNC: All normalized concentration values at a node.
• RFL:All reaction flux values (conjugate to normalized
concentration).
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Hydrogen Diffusion In A Vessel Wall Section
• The physical problem considered here is that of a pressure vessel
shell wall fabricated from 2 1/4 Cr–1Mo steel alloy base metal with
an internal weld overlay of Type 347 stainless steel
• Under such service conditions hydrogen dissolves into the alloys
(Fujii et al., 1982) and during cool down may cause disbonding of
the weld overlay from the base metal and, possibly, crack initiation
and growth in the base metal due to hydrogen embrittlement.
• In this example we are concerned with the hydrogen diffusion
aspect of the problem.
• The purpose of the analysis is to
predict the evolution of
hydrogen concentration through
the wall thickness during cooling
caused by a shutdown.

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Geometry And Model
• Since the problem is one-dimensional, we use a plane mesh with
only one element in the y-direction
• The mesh is graded, with more elements near the interface between
the two materials because we expect very high concentration
gradients in this vicinity.
• The material properties of the two metals given by Fujii et al.

(1982) are strongly dependent on temperature and can be written as
follows.

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Geometry And Model
• where is temperature in kelvins. These temperature-dependent
properties are entered in Abaqus in tabulated form, as shown in the
input listings.
• The wall is initially at a uniform temperature of 727.5 K
(454.4°C), and during the shutdown schedule it cools down to
298.15 K (25.0°C) at a constant rate over a period of 21.5 hours.

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Geometry And Model
• The boundary conditions are as follows. Under the initial steady-
state conditions the exterior of the weld metal has a hydrogen
concentration of 35.85 ppm, which corresponds to a normalized
concentration of 0.1225 N1/2mm−1 .
• The exterior of the base metal has a zero hydrogen concentration.
As the cooling period begins, the hydrogen concentration at the
exterior of the weld metal is assumed to drop to zero
instantaneously.

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Time Stepping
• The problem is run in two parts. The first part consists of a step in
which a single increment of steady state uncoupled mass diffusion
analysis is performed with an arbitrary time step to establish the
initial steady-state hydrogen concentration distribution
corresponding to the initial temperature.
• The hydrogen diffusion during cooling is then analyzed in four
subsequent mass diffusion transient analysis steps, using automatic
time stepping. This need not be done in four separate steps. We do
it here because the results given by Fujii et al. (1982), with which
we compare the Abaqus results, are presented at four specific times
during the transient: 2.7 h (673.15 K, 400.0°C), 5.2 h (623.15 K,
350.0°C), 10.2 h (523.15 K, 250.0°C), and 21.5 h (298.15 K,
25.0°C).

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Time Stepping
• The accuracy of the time integration for the mass diffusion transient
analysis steps, during which cooling occurs, is controlled by the
DCMAX parameter. This parameter specifies the allowable
normalized concentration change per time step.

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Reference
1. Abaqus 6.12 Documentation Collection.
2. Crank, J., The Mathematics of Diffusion, Clarendon Press, Oxford,
Second edition, 1975.
3. DeGroot, S. R., and P. Mazur, Non Equilibrium Thermodynamics,
North Holland Publishing Company, North Holland, Amsterdam,
1962.

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© 2012 The CAE Team. All rights reserved. 2-1

CHAPTER Advanced CAE

© 2012 The CAE Team. All rights reserved.

© 2012 The CAE Team. All rights reserved. 2-3

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• Solids – vacancy diffusion or interstitial diffusion.

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increasing elapsed time

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J – flux of atoms : the number of particles

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• In transport phenomena (heat transfer, mass transfer and fluid

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• CS – surf. C of element in gas diffusing into the surface

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magnified image of a computer chip

light regions: Al atoms

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– is the Soret effect factor, providing diffusion because of

material editor: Other → Mass Diffusion → Diffusivity: Law: Fick

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• The material properties of the two metals given by Fujii et al.

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