AI_ML for Mat. E.

Week 2 Lecture 4
Recap
Basics of Materials Science and Engineering
(Processing →Structure→ Property Correlation

PSP Linkage
Prediction of Properties using Machine Learning
 How to determine the connection
•
between three spaces?
These connections are expressed in low dimensional representations as
Process-Structure-Property (PSP) linkages.

• The 3 spaces
are very large
due to their
combinatorial
nature.

Process Structure Property

Space Space Space

• Inverse problem is a critical challenge and Data Science is likely to have an

• S. R. Kalidindi, Hierarchical Materials Informatics Novel Analytics for
important contribution in this application.
Materials Data, 1st ed. Butterworth-Heinemann, 2016.
S. R. Kalidindi, Hierarchical Materials Informatics Novel Analytics for Materials Data, 1st ed. Butterworth-Heinemann,
2016.
 Extraction of PSP linkages

How to
• Experiments establish
• Models robust and
• Simulations reliable PSP
linkages ?
 Data Transformations

Wisdom
Invertible PSP linkages facilitating
design/optimization How can we
get to the
Knowledge top of the
Comprehensive PSP linkages (with pyramid ?
quantified uncertainty)

Information
Trends in process–structure–
properties (PSP) linkages Low-cost, Reliable,
and
Invertible,
Data
Metamodels
Experiments, models, simulations using Data Sciences

S. R. Kalidindi, “Data science and cyberinfrastructure: Critical enablers for accelerated development of
hierarchical materials,” Int. Mater. Rev., 2015.
 Workflow for establishing P-S-P linkages
Extraction of
Process-
• Linear
Structure Regressio
Linkage n
Data Pre- Microstructure Dimensionality • Support
Data driven
Processin Quantification Reduction Vector
Model
g Machine
• N-point • Principal estimation • Random
• Data statistics Component Forest
Cleaning • Chord- Analysis Validation • Cross
• Segmentation Length (PCA)
of the Validation
distributions • Factor
• Data
• Lineal path analysis model splitting
function • Independent
• Bootstrap
Component
Options to Analysis
change: Error
• Feature No Criteri
Identification a
• Model type Met ?
• Segmentation Ye
• Quantification s
method
Acceptable
Model
A. Evdokia Popova, Theron M. Rodgers, Xinyi Gong, Ahmet Cecen, Jonathan D. Madison and S. R.
Kalidindi, “Process-Structure Linkages Using a Data Science Approach: Application to Simulated Additive
Manufacturing Data,” Integr. Mater. Manuf. Innov., vol. 6, pp. 54–68, 2017
 Step 1: Generation of Step 2: Obtaining
Microstructures properties of Interest
Assume Basic Inclusion Plain strain
Shapes compression Simulation

Randoml Horizont Verical

Clustere
y al Bands Bands
d (200)
Scattere (200) (200)
d (300)
Volume Fraction
between 0% and
20%

A. Gupta, A. Cecen, S. Goyal, A. K. Singh, and S. R. Kalidindi, “Structure-property linkages using a data
science approach: Application to a non-metallic inclusion/steel composite system,” Acta Mater., vol. 91, pp.
 Step 3: Statistical Step 4: Reduced
Description of Order Representation
Microstructure (PCA)

Example Corresponding
Microstructure 2-pt. Statistics

PC1 PC2 PC3

Random -10 0 0

Vertical 10 -1 -0.2

Clustere 11 1 -0.7
d
 Step 5: Regression and Leave-One-Out Cross
Validation
Least Square Leave-One-Out Cross
Regression Validation

Best
Model

Chosen model gives the lowest average error, while minimizing the effect of
data points on the final fit.
Step 6: Structure-Property Linkages (Hard and
Soft Particles)
 Microstructure

10 µm

1Å 100 nm
 Microstructure

10 µm 10 µm

Pure Iron Steel (Fe with 0.8 wt% C)

Imperfections (Defects) in Crystals
• Imperfections often arise due to inability of
solidifying material to continue replication of unit
cell, e.g., grain boundaries in metals
• Imperfections can also be introduced purposely;
e.g., addition of alloying ingredient in metal
• Types of defects:
1. Point defects
2. Line defects
3. Planar defects
 Point Defects
Imperfections in crystal structure involving
either a single atom or a few number of
atoms

Point defects: (a) vacancy, (b) ion-pair vacancy, (c) interstitialcy, (d)
displaced ion (Frenkel Defect)
 Line Defects

Connected group of point defects

that forms a line in the lattice
structure
• Most important line defect is a
dislocation, which can take two
forms:
– Edge dislocation
– Screw dislocation
 Edge Dislocation
Edge of an extra plane of atoms that exists in
the lattice

Symbol
 Screw Dislocation
Spiral within the lattice structure wrapped
around an imperfection line, like a screw is
wrapped around its axis
Screw Dislocation
 Planar Defects
Imperfections that extend in two
directions to form a boundary
are called Planar Defects
• Examples:
– Twining (Cu, Ti, Zn)
– grain boundaries are internal
surface interruptions
Twinning
Twinning
ENGINEERING MATERIALS

Materials

Metal Non-metal

Ferrous Composites Ceramics

Non-
Plastics
Ferrous
 Steels

Fe-C alloy with C content varying

from 0.02 – 2 wt%

Classification
• Plain C steels
• Alloy steels
Fe-C phase diagram: basis for steels and cast irons

Wt % C
Solid Solutions

Wt% Ni
Solid Solutions
Solid Solutions vs intermetallics

sgte.net/en/thermochemical-databases
 Solid Solutions vs intermetallics

Jet Engines azom.com/article.aspx?ArticleID=11454

 Aluminium

• Predominantly used in
aerospace industry ( 80.0%
weight / commercial aircraft ) in
the form of Al/Al alloy
• Al has emerged as a valuable
source of metal for the
automobile industry too .
 Duralumin

D. A.Porter and K.E. Easterling, Phase Transformations in Metals and Alloys, CRC P
NiTi Shape memory alloy
 Few Takeaways
But, now we know the nature and
properties of materials depend on…..
1) The atoms of which element/s constitute that material (or the
composition of that material).
2) What is the internal structure of that material.

Here by internal structure we mean the arrangement of the

constituent atoms/molecules. Depending on the scale of
observation (different magnification) different internal structure
is observed, which can be classified as:

a) Macrostructure; b) Microstructure; c) Substructure

d) Crystal structure (or atomic structure); e) Electronic
structure
f) Nuclear structure
 Few Takeaways
 We see that it is the particular atoms (or
composition of that material), and their
arrangement (structure) in space (1,2 or 3-
dimensional) which to a large extent determines
the properties of materials.

 Hence, a big step in understanding the

properties of materials is to understand their
internal structure.

 We first look at the various atomic structures

and then study its relation to the type of
bonding between the atoms and their size,
that are arranged in these structures.
 Few Takeaways
Materials Science • Casting
Thermo-mechanical • Metal Forming
Treatments • Welding
Crystal • Powder Processing
• Machining
Atom Structure Microstructure Component

Electro-
magnetic Phases + Defects + Residual Stress
& their distributions

• Vacancies
• Dislocations
• Twins
• Stacking Faults
• Grain Boundaries
• Voids
• Cracks
 Few Takeaways
There are microstructure ‘sensitive’ properties (often called
structure sensitive properties) and microstructure insensitive
properties
Hence, we need to keep in focus:
 Atomic structure
 Atomic structure/Bonding
 Microstructure
to understand the properties.

Electronic Interactions
Bonding
Strong Weak
Interactions Interactions

IONIC Hydrogen bond

COVALENT Van der Waals

METALLIC
 Few Takeaways
Bonding of materials
Hardness Electrical
Bond Melting point Examples
(Ductility) Conductivity
Diamond,
Covalent High Hard (poor) Usually Low
Graphite, Ge, Si
Ionic High Hard (poor) Low NaCl, ZnS, CsCl
Metallic Varies Varies High Fe, Cu, Ag
Van der Waals Low Soft (poor) Low Ne, Ar, Kr
Hydrogen Low Soft (poor) Usually Low Ice

The nature of bonding and the atomic structure play

crucial role in determination of properties.
Both of these are a result of electron interactions.
 Properties
The major properties that are of interest in the
context of engineering materials and be
categories as follows:

1.Mechanical Properties
2.Electronic Properties
3.Thermal Properties
4.Magnetic properties
5.Optical properties
6.Deteriorative properties
Mechanical Property : Loading

Tensile Compressive Shear

 Mechanical Property : Tensile Test

V
Mechanical Property : Tensile Test
Engineering stress – strain curve
Engineering stress – strain curve
 Parameters
Definiciones
– Yield strength (Y)
• Stress at which plastic deformation starts to occur
– Young’s modulus (E) S = E·e

• The slope of the linear elastic part of the curve

– Ultimate tensile strength (UTS) Max Load

• Maximum engineering stress UTS =
AO
• Stress at which necking or strain localization
occurs

– 2% Offset yield strength Y(0.002)

Tension test sequence
 Tension test sequence

Figure 2.2 (a) Original and final shape of a standard tensile-test specimen. (b)
Outline of a tensile-test sequence showing stages in the elongation of the specimen.

Note: In this figure, length is denoted by lower case l.

Necking: Failure
True Stress (σt) & Strain (ε)

Flow Curve:

σt = K εn

K = Strength co-eff
n = Strain-hardening exponent
 True Stress-Strain Curve
• Constitutive Eq.

(plastic range) σ = Kε n

• K :strength coefficient
(true stress at unit true strain)

• n :strain hardening exponent

• ( coeficiente de endurecimiento
• por deformación)

log σ = log K + n log ε

 Typical values of K and n (σ = K·εn)
MATERIAL K (MPa) n
Aluminum, 1100-O 180 0.20
2024-T4 690 0.16
5052-O 210 0.13
6061-O 205 0.20
6061-T6 410 0.05
7075-O 400 0.17
Brass, 70-30, annealed 895 0.49
85-15, cold-rolled 580 0.34
Bronze (phosphor), annealed 720 0.46
Cobalt-base alloy, heat treated 2070 0.50
Copper, annealed 315 0.54
Molybdenum, annealed 725 0.13
Steel, low-carbon, annealed 530 0.26
1045 hot-rolled 965 0.14
1112 annealed 760 0.19
1112 cold-rolled 760 0.08
4135 annealed 1015 0.17
4135 cold-rolled 1100 0.14
4340 annealed 640 0.15
17-4 P-H annealed 1200 0.05
52100 annealed 1450 0.07
304 stainless, annealed 1275 0.45
410 stainless, annealed 960 0.10
Note: 100 MPa = 14,500 psi.
 Different Flow Curves

t t t

Ideal Plastic Ideal Elastic-Plastic Piecewise linear

material material
 Resilience and Toughness

Resilience: Ability of a material to absorb energy

when deformed elastically and to return it when
unloaded.

Modulus of resilience= strain energy /volume

1 σ 2
U R = σ YSe0 = YS
2 2E
 Resilience and Toughness

Toughness: The ability of a material to absorb

energy in the plastic range

Ability to withstand occasional stresses

above the yield stress without fracturing is
Particularly desirable in many components
Resilience and Toughness
Modulus of resilience for various materials

Modulus of
Material E (GPa) σYS (MPa) Resilience, (KPa)

Medium-carbon steel 207 310 232

High-carbon spring steel 207 965 2250
Duralumin 72 124 107
Copper 110 28 3.5
Rubber 0.0010 2.1 2140
Acrylic polymer 3.4 14 28
Metallic Glass 150 -250 3000-5000 30,000
 Metallic Glass
ORNL researchers have developed a new bulk amorphous
steel that is non-magnetic at room temperature and
significantly harder than conventional steel.

http://www.ornl.gov/info/ornlreview/v38_1_05/article17.shtml
Golf clubs made of bulk metallic glass
Silicate glasses

Quartz
Silicate glasses

Soda lime glass

59
 Superplastic deformation
Al-Zn-Mg-Cu-Ni
Commercially-pure
as-cast titanium

George E. Dieter , Mechanical Metallurgy | 3rd Edition| McGraw Hill|2017

 Fatigue
Load cycling
• Vibration of automobiles,
aircrafts, compressors, pumps
• Swaying of bridges, buildings

https://www.youtube.com/watch?v=Z-P4hNx8CMI
 Fatigue Failure of Keyway in a Shaft

George E. Dieter , Mechanical Metallurgy | 3rd Edition| McGraw Hill|2017

 Fatigue

Experienced by an aircraft wing which is subjected to

periodic, unpredictable overload due to gusts

George E. Dieter , Mechanical Metallurgy | 3rd Edition| McGraw Hill|2017

 Fatigue: S-N Curve

George E. Dieter , Mechanical Metallurgy | 3rd Edition| McGraw Hill|2017

 Fatigue: S-N Curve

•Fatigue characterized by S-N curves

•Useful for selecting fatigue-resistant materials
George E. Dieter , Mechanical Metallurgy | 3rd Edition| McGraw Hill|2017
 Creep

Jet Engine

https://www.xometry.com/resources/3d-printing/engine-
components/
 Creep

Composition of Ni based superalloy, CMSX4

Element Ni Co Cr Al Ti Ta Mo W Re Hf
wt% 61.7 9.0 6.5 5.6 1.0 6.5 0.6 6.0 3.0 0.1
at% 63.7 9.3 7.6 12.6 1.3 2.2 0.4 2.0 1.0 0.03

azom.com/article.aspx?ArticleID=11454
 Creep

• Tensile stress, less than YS,

subjected to a specimen at an
elevated temperature
• Specimen will elongate
continuously until rupture
• Is a long-term phenomenon
• Important in the design of steam
or gas turbines, aircraft engines
etc.
 Typical Creep Behaviour of a
materials

George E. Dieter , Mechanical Metallurgy | 3rd Edition| McGraw Hill|2017

 Creep Rate

George E. Dieter , Mechanical Metallurgy | 3rd Edition| McGraw Hill|2017

 Microstructure

George E. Dieter , Mechanical Metallurgy | 3rd Edition| McGraw Hill|2017

Electrical Properties
Conductors, semiconductors and insulators

Insulator Conductor
 Conductors, semiconductors and insulators

Semiconductor
Insulator
Conductor

http://www.silvaco.com/products/vwf/athena/elite/elite_br.html
It’s all about electrons in solids
and their ability to move
around within the solid.

Do we have electrons freely

floating
around us in the air ??
 Electrical Conduction

• Ohm's Law:
V=IR
voltage drop (volts = J/C) resistance (Ohms)
C = Coulomb current (amps = C/s)

• Resistivity, ρ:
-- a material property that is independent of sample size
and geometry
surface area
RA
ρ= of current flow

current flow
path length

• Conductivity, σ 1
σ=
ρ
 Conductivity: Comparison
• Room temperature values (Ohm-m)-1 = (Ω - m)-1
METALS conductors CERAMICS
-10 -11
Silver 6.8 x 10 7 Soda-lime glass 10 -10
Copper 6.0 x 10 7 Concrete 10 -9
Iron 1.0 x 10 7 Aluminum oxide <10 -13

SEMICONDUCTORS POLYMERS
Silicon 4 x 10 -4 Polystyrene <10 -14
Germanium 2 x 10 0 -15 -17
Polyethylene 10 -10
GaAs 10 -6
semiconductors insulators

Selected values from Tables 12.1, 12.3, and 12.4, Callister & Rethwisch 3e.
Example: Conductivity Problem

What is the minimum diameter (D) of the wire so that V < 1.5 V?

 = 100 m
Cu wire- I = 2.5 A +
V

100 m
< 1.5 V
 V
R= =
πD 2 Aσ I 2.5 A

4 6.07 x 107 (Ohm-m)-1

Solve to get D > 1.87 mm
 Resistivity: Comparison
Conductors Semicondcutors Insulators
 Metals

Resistivity (ρ; Ohm-cm)

10-9 10-5 10-3 103 105 1017

Ag, Sb, Bi Germaniu Silicon Windo SiO2

Cu, Al, m(doped) w glass (pure)
Au
Conductors Semicondcutors Insulators
 Metals
Colour or shininess
Cu Silicon Glass

Au
Gallium
Arsenide Alumi
Ag na
 Conductors Semicondcutors Insulators
 Metals
Mechanical properties

Hard, brittle (to lesser

Ductile, soft extent compared to Hard, brittle
(comparatively) the insulators)

Bonding
Metallic Covalent Covalent,
* Ionic
* Normally the bonds are mixed in nature, that is both
covalent and ionic nature.
 Electrons are one of the elementary particles

– Their importance in our life goes much beyond

the present discussion on their role in the
electronic, optical and magnetic properties of the
materials.

http://en.wikipedia.org/wiki/Particle_decay
 To understand the electronic
properties of materials we
need to understand the
interaction of electrons with the
materials containing those
electrons

Our focus will be solely on the

crystalline materials
 Classical Treatment
• Drude Model
 Discovery of Electron (1897)

• Experiments by J. J. Thomson in 1897 led to the discovery of a

fundamental building block of matter.

A typical cathode ray

tube

http://www.aip.org/history/electron/
 Classical picture of Metals
• Drude Model or Free electron Model

“At turn of the twentieth century, after discovery of the electron in 1897 by J. J.
Thompson and equipped with the knowledge of kinetic theory gases, Drude applied
simple ideas embodied in kinetic theory to explain conduction by electrons.”

• In metals
– When the atoms of the elements that exist in
metallic form come together to form a solid, the
valence electrons from each of the atoms
become completely free to wander through the
entire solid.

– They form a sea of electrons, also called

conduction electrons in which the positive ions
are embedded.
 Drude Model or Free electron Model

• Drude treated the sea of conduction

electrons as an electron-gas and applied
the Kinetic Theory of Gases to explain its
behavior.
• The positive ions were assumed to be
immobile.
– For contrast:
• The density of electron, typical monoatomic gas at room
temperature is ∼ 1019 cm-3 while for the metals the density
of the electron gas is ∼ 1022 cm-3; 1000 times more than
that in the gas at normal temperature and pressures !!
• In spite of these Drude had used the kinetic theory of gases for
the electrons in metals.
 Drude Model or Free electron Model

Basic assumptions/approximations
1. Between collisions

1) Independent electron approximation:

No electron – electron interaction between
collisions
2) Free electron approximation:
No electron – ion interaction between collisions
2. At collision/scattering
1) Collisions are instantaneous events that alter abruptly the
velocity of the electrons
2) Collisions between the mobile electron and immobile ions
only. No electron – electron collision (difference with the
kinetic theory of gases)
When E (electric-field) = 0

http://en.wikipedia.org/wiki/Drude_model
 Drude Model: Basic
assumptions/approximations

• Grey areas in the concept of collision/scattering:

– No exact reason was given as why does the collision
happens.
– No explanation as how does the collision takes place
Only the effects of collisions/scattering in terms of few parameters
were assumed to be sufficient. These parameters are:
3. Relaxation time (τ): Average time between two successive
collisions. It is taken to be independent of electrons position
and velocity.

4. Electrons achieve thermal equilibrium with their surrounding

only through collision, i.e. the velocity of an electron just
after a collision is determined by surrounding temperature,
and is in a random direction; it is in no way related to its
velocity before collision.
 • When E ≠ 0

http://people.seas.harvard.edu/~jones/es154/lectures/lecture_2/dr
ude_model/drude_model.html
 DC electrical conductivity of a Metal

• Ohm’s Law:

(Current density = conductivity x Electric field)

• Drift Velocity:
The drift velocity represents the average electron velocity in the
direction of the force imposed by the applied field. It is directly
proportional to the electric field as follows:
 Failure of Drude Model:
Observations that could not be explained using Drude model

• Conductivity: Conductivity equation suggests that the higher the

valency the higher the conductivity should be. But the best metals
have one or two valence electrons.
• Hall effect: The Hall effect allows to determine the sign of the charge
carriers. But in contrast to the assumptions of the Drude theory some
metals (e. g. Be, Mg, In, Al) show a Hall current indicating positive
charge.
• The absolute size of the charge determined by the measurements of
the Hall current disagrees in some metals (e. g. Cu, Ag, Au) evidently
with the assumption of an integral number of valence electrons being
responsible for the charge transport.
• Thermal Conductivity
• Specific Heat for metals
• Thermopower

-- Later Sommerfeld model was suggested which could explain

some of the observations that could not be explained with the
Drude model. However, this model also failed to explain many
other observations about metals and hence a quantum
mechanical model was developed:
 Quantum Mechanical Treatment

• Kronig-Penney (Simple case of 1-D crystal)

• Band Diagram
Device Physics
An electron as a
wave
For an electron traveling with
momentum p, behaves like a
wave of wavelength given by
de Broglie equation..
Solution of Schrodinger equation: determines electron’s wave function
 Free electron model

Consider an electron, a free electron, by

which we mean both free and
independent electron approximation. That
is, our electron remains unaffected by
other electrons (independent electron) as
well as the ion cores (free electron). In
mathematical terms, what this implies is
V=0.

2
h
− ∇ 2 Ψ(x) = EΨ(x)
 2m