PHASE FIELD MODEL FOR DISLOCATION

PHASE FIELD MODEL FOR

THE DISLOCATION
(PHASE FIELD SEMINAR)
HUZAIFA SHABBIR
MSS STUDENT

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

PHASE FIELD MODEL FOR DISLOCATION

RESEARCH ARTICLE

NANOSCALE PHASE FIELD MICROELASTICITY

THEORY OF DISLOCATION: MODEL AND 3D
SIMULATIONS.
Y.U.WANG, Y.M.JIN, A.M.CUTTINO AND A.G.
KHACHATURYAN
2001
REVIEW ARTICLE
PHASE FIELD MODELING OF DEFECTS AND
DEFORMATION
YUNZHI WANG , JU LI
2009
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

PHASE FIELD MODEL FOR DISLOCATION

CHALLENGE

Application Of
Theory To Real
Material: Need To
Consider
Interaction Among
Several
Dislocations. Each
having different
Orientation of
Burger vector:

HUZAIFA (MSS-ICAMS)

INTERACTION
Long range;
determine the
collective behavior
of dislocation
system

Short range;
important in
dislocation reaction

Seminar - PHASE FIELD - 2014

PROBLEM
AMPLIFIED
For multi body
problem;
Dislocation
interaction
reduced to their
line segment
interaction.

Not only distance

dependent but
also Orientation
of the Burger
vector.
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PHASE FIELD MODEL FOR DISLOCATION

PREVIOUS Work
3D Simulation of Dislocation System
Long range elastic interaction: Describe by the Peach Kohler equation
Short range interaction: Modelled Phenomenologically as Rate Process (Fitting
the rate process parameter to Experimental Obeservation Data)

System Cofiguration: Geometry of all dislocation line and their Burger Vector.
Dynamic of the System: Evolution of Dislocation line

Challenging and Time consuming Part:

Track each segments of all dislocation.
Calculate Force on each segement from all other segment on each iteration
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

PHASE FIELD MODEL FOR DISLOCATION

Alternate Method:
Phase Field Microelasticity (PFM) Method

Approach to model 3D Evolution of Dislocation System in Elastically

Anisotropic Crystal

No consideration of individual segement of all Dislocations.

PFM Method: deals with Temporal and Spatial Evolution of several
Density Function (Fields)
Number of these Fields = Number of Slip modes determined by the
Crystallography.
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

PHASE FIELD MODEL FOR DISLOCATION

Based on the Khachaturyan-Shatalov (KS) of Reciprocal space theory

of the strain in Elastically Homogenous System of Misfitting
Coherent Inclusion embedded into Parent Phase.
Application of KS theory: Two Phase Microstructure Evolution driven
by Strain Energy Relaxation.
Formulates
Estrain [density field] define Spatial arrangement of Inclusion
Evolution of the System: Time Dependent Ginzburg Landau (TDGL)
Kinetic Equation

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

PHASE FIELD MODEL FOR DISLOCATION

Dislocation: A set of Coherent Misfitting

Platelet Inclsuion whose Stress Free
Strain is an Invariant Plane Strain.

oij = bi ni /d
oij is the Strain Tensor, bi is the Burger
vector, ni is the Unit vector normal to the
slip Plane and d is the thickness of the
plate.
Figure: Schematic illustration of the plate
like coherent Inclusion Imitating the
Dislocation Loops.

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

PHASE FIELD MODEL FOR DISLOCATION

Figure 1: Thin Plate like Coherent Inclusion imitating the Dislocation loops.
It is shown that: If the Habit Plane of the Platelet in an Elastically Anisotropic Body is
normal to n then (Condition A)
Total Strain Energy proportional to Inclusion Perimeter Lenght.
Coincide with the Strain Energy of Dislocation with b (as Burger Vector)
Contour coincide with the Inclusion Perimeter.
Thickness of Inclusion: Play a role of radius of Dislocation Core.
Condition A, Makes it Strain Energy Minimizer.
Reason: Vanishing of Strain Energy Term Proportional to Inclusion Volume.
Therefore, Reduction of Strain Energy results Spontaneous transformation of all
Inclusion into Platelets which correspond to Dislocation Loops.

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

PHASE FIELD MODEL FOR DISLOCATION

Formulation of PFM
Formulate Dislocation Theory in terms of Phase Transformation:
Consider Displacive Transformation: characterized by Orientation Variants with
stress free strains that are Invariant Plane Strain
oij (,m) = bi (,m)i n ()j /d
= Number all slip planesc
This Kind of Phase Transformation automatically produce Inclusion that transforms
thin Plates to Minimize Strain Energy.
Habit Plane coincide with the Slip plane.
These Plate corresponds to Dislocation loops.
Mutual location and Evolution are driven by the Strain Energy Mimizer.
Consider Martensitic Transformation (MT) in FCC System:
Slip mode {111} <110> : 4 Planes (111) and 3 direction [110] in each Plane.
12 possible Orientation Variants: Each describe by Stress free Strain Tensor
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

PHASE FIELD MODEL FOR DISLOCATION

Problem: Dislocation loop modelling in terms of Coherent Inclusions.

Plastic Deformation: Movement of several Dislocations in the same slip plane.
Means: formation of several overlapping inclusion in the same slip plane .
(Impossible in Phase Transformation)
Resolve this Problem; Reformulate the Chemical Free Energy in PFM theory of
Martensitic Transformation
After Modification: Problem can be solved and reduced to the Problem of
Martensitic transformation.
Same results of Strain Energy and Strain Field by PFM and Conventional Dislocation
Theory.
Short Range Interaction automatically take into account such as Annihilation &
Multiplication.
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Phase Field Description of Arbitrary Dislocation System

Repeatition:
Dislocation Ensemble

Number of Density Function

Crystallography and Mode of Plastic Deformation

(Equal to Number of slip plane time the Burger vector in each slip plane)
Density Function is non-zero inside a Dislocation loop and vanish outside it.
Continous description of Burger Vector
Density in Slip plane is given by:

index s from 1,2 ...p; p is the total number of slip planes.

b(,m) = Elementary burger vector in slip plane , m = 1, 2,....q ; q is

total number of Elementary Burger Vectors.
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

(,m , r) is the Density function of Dislocation

Total Burger Vector Field: Contribution by all Slip planes (Summation)

Stress free Strain :

Arbitary values of Phase field representing an Initial Non-equilibrium Microstructure.

Evolution towards Equilibrium obtained by Total Energy Minimization.
Formulating Total Energy as a function of Phase field, Derive the Kinetics using TDGL

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Total Energy Functional

Total Energy of a crystal with Dislocation in the Phase Field Model consists of Three
Parts:
1. The Crystalline Energy (Ecryst)
2. The Elastic Strain Energy (Eelast)
3. Gradient Energy (Egrad)
Total Energy = E = Ecryst + Eelast + Egrad
Crystalline Energy:
Describe: Potential Energy in a Crsytal subjected to general shear produced by
linear combination of Localized simple shear associated with all possible Slip
system characterized by the Phase field
where o (r) is the stress free strain (general inelastic strain)
Ecryst plays a role of Chemical free Energy, this functional is Local.
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Elastic Energy
Associated with Elastic Strain or Elastic Dislpacement of the crystal lattice caused
by Dislocation.
Elastic Strain = Total Strain Inelastic Strain
Elastic Strain relaxed instantaneously by minimizing the elastic energy under an
inelastic strain through Green Function Solution.

Superscript * define the complex conjugate

f characterize the principle value of the integral (excluding k = 0)
Cijkl is the Elastic Modulus Tensor and oij (r) is the stress free strain
ik (r) is the green Function
e is the k/k is a unit vector in reciprocal space along k
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Gradient Energy:
Free Energy of Heterogenous system: Not only dependent on Local values of
Order parameter but on their Spatial Variations. (Gradient Thermodynamics)
Structural non-uniformity exist within the core regions of a Dislocation.
Therefore Egrad formulates in such a way that it vanish outside the core.

Component of Tensor (1 , 2)ijkl are positively defined constant related to the Slip
planes 1 and 2 .
Important Points:
In general: Egrad Area of the Slip plane swept by the Dislocation
In PF Theory; Egrad Area of the Dislocation loop.
For Perfect Dislocation; Surface Energy contribution equal to zero
Exist for Partial Dislocation (Not considered Here)
Egrad Lenght of the Dislocation line (Remaining Part).
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Phase Field Kinetic Equation

Temporal Evolution of density Profile driven by relaxation of the Total Energy

describe the evolution of Dislocation System.
Simplest form of Kinetic Equation is the Stochastic Langevin Equation based on the
TDGL kinetic equation
TDGL equation: Rate of evolution of a Field is a linear function of the
Thermodynamic Driving forces

( , m , r , t) is the Field function Long Range Order Parameter (LRO)

L is the Kinetic Coefficient characterizing the Dislocation Mobility
E is the total Energy Functional
E/( , m , r , t) is the Thermodynamic driving force
is the Langevin Gaussian Noise term reproduce Thermal Fluctuation.
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Substituting the Value &

Differentiating with respect to the
Density Function gives:

Phase Field Kinetic Equation

This gives a Non-linear Integro

Differentail Equation
This is the PFM Kinetic Equation
governing Dilocation Dynamics:
Solution: Completely describe the
Geometry Of each Dislocation of
Evolving Dislocation Ensemble
including Multiplication and
Annihilation of Dislocation and
Dislocation Reaction.
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Interaction with Defects

Crsytalline Material are not Ideal Crsytal.
Have Surface, Linear and Point Defects; which interact with Dislocation and have
Profound Effect on Dislocation Mobility
These Kind of Interaction effect on Mechanical Properties.
PFM Kinetic Equation can be easily modified: Include Interaction of Dislocation with
Defects
Just Need to Introduce Energy terms that Couple Defects with Dislocation.
This kind of Interaction are Short Range therefore taken into Crsytalline Energy.
If Defect generate Strain field. Then Stress Free Strain of Defect is added to Stress
free Strain of Dislocation

By this in Kinetic Equation, Interaction Of Defects Automatically taken into Account.

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Application To FCC System

Theoretical Characterization of Dislocation Dynamics reduced to Kinetc Equation
for the Density Function in all Slip Plane.
For FCC: {111} is the Slip Plane and <110> is the Slip direction.
Burger Vector = a/2 <110>
where a is lattice parameter.
Total Slip System = 12 , Each Having its own Stress Free Strain.

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Application of the Model

Model work as efficiently and realistic for Dislocation as it for the Martensitic Phase
Transformation.

LOOP GROWTH

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Figure Shows PFM simulation of Frank

Read Source under Periodic Boundary
Condition, where the Gray Rectangular
Loop (Thin Plate Inclusion) serves as the
Pinned Source Segments

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

LOOP PRECIPITATE INTERACTION

Schematic illustration of Simulated
Dislocation interacting with Precipitate.
Defects change the mobility of
Dislocation and hence effect Mechanical
Properties.
After Modification, PFM automatically
takes in to account Interaction between
Dislocation and Defects.
CORE CORE INTERPENETRATION
3D Simulation of Annihilation of Two
Attracting Dislocation Segment. The
Black and Gray distinguish different
intersecting Slip plane
Shows: These segment approach each
other until the Core Interpenetrate and
the Segment Annihilate.
(True with respect to Dislocation Theory)
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

Simulated Stress Strain curve for

Uni-axial loading.

The Dislocation multiplication with

increasing strain can be shown in
the figure.
Simulation give yield stress of 1.8
x10-3 G (shear Modulus), Observed
values are 10-3 to 10-4 G

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

PHASE FIELD MODEL OF

DISLOCATION CLIMB

HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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PHASE FIELD MODEL FOR DISLOCATION

OUTLOOK

Non Conservative Motion of Dilocation (Climb): Plays an Important Role in Processes.

Climb velocity is controlled by long range vacancy diffusion.

Driving Force for the Dislocation Climb:

1. Climb Component of Peach Koehler forces : Arise from Internal/External Stresses
2. Osmotic (Chemical) Force: Due to Deviation of Vacancy Concentration from Equilibrium at a
given Temperature and Stress State.
Most Model for Dislocation Climb;
Take into account Long Range Elastic Interaction of Point defects and Sink/sources of
Vacancies
Donot emphassize the Mesoscopic Short range Interaction and Dynamic motion of
Sources/Sinks with Vancancy Generation/Annihilation ( Important for Mesoscopic Modelling)

Main Advantage of PF: Ability to incorporate Long and Short range Dislocation Dislocation
and Dislocation and Vacancy Interactions, Osmotic force, Diffusion and External Applied
Stress into Single Mathematical Framework Without Need for Simple Analytical Solution.
HUZAIFA (MSS-ICAMS)

Seminar - PHASE FIELD - 2014

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