Ch1. Crystal Structures of Metal

19/10/2022
HANOI UNIVERSITY OF TECHNOLOGY

ONE LOVE. ONE FUTURE
Content of chapter 1
HUST – MSE
1. Atomic structure and types of atomic bonds

2. Crystal structures of metal materials
3. Structural defects
4. Crystallization
CHAPTER 1. CRYSTAL STRUCTURES OF METAL MATERIALS
MSE2228
SCHOOL OF MATERIALS SCIENCE & ENGINEERING mse.hust.edu.vn fb.com/mse.hust.5 (fb.com/MSE.EDU) SCHOOL OF MATERIALS SCIENCE & ENGINEERING mse.hust.edu.vn fb.com/mse.hust.5 (fb.com/MSE.EDU)
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1. Atomic structure and atomic bonds 1. Atomic structure and atomic bonds
HUST – MSE HUST – MSE
Atomic Structure = Nucleus (p+n) + Electrons (e) Atomic Structure = Nucleus (p+n) + Electrons (e)
K L M N
1s2 2s2 2p6 3s23p63d6 4s2
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Structure and types of atomic bonds Structure and types of atomic bonds
Bonding types in materials Features of Materials with Covalent Bonds

1. Covalent bond (molecular bond):
 chemical bond that involves the • Low enthalpies of fusion and vaporization
sharing of electron pairs between
atoms.
• Good insulators
• Solids can be soft or brittle
• If brittle often transparent and cleave rather than deform
• High melting point (Tm)
• High Elastic modulus (E)
• Low thermal expansion coefficient ()
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2. Ionic bonding:  chemical bonding that involves the electrostatic attraction Features of Materials with Ionic Bonds
between oppositely charged ions
• Are hard because particles cannot easily slide past one another.
• Are good insulators because there are no free electrons or ions
(unless dissolved or melted).
• Are transparent because their electrons are not moving from atom
to atom and less likely to interact with light photons.
• Are brittle and tend to cleave rather than deform because bonds are
strong.
• Have high melting point because ionic bonds are relatively strong.
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3. Metallic bonding:  the bond between electron gas and the nucleus Features of Materials with Metallic Bonds
• Good electrical
• Signing
• Good thermal conductors due to their free valence electrons
• Opaque
• Relatively ductile
• Melting point (Tm)  ????
• Elastic modulus (E)  ????
• Thermal expansion coefficient ()  ????
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Structure and types of atomic bonds 2. Crystal structures of metal materials

4. Van der Waal bonds:  forces include attraction and repulsions between atoms,
Some fundamental conceptions:
molecules, and surfaces, as well as other intermolecular forces
• A crystalline material is one in which the atom

s are situated in a specific order (repeating or
periodic array over large atomic distances)
• All metals, many ceramics, and some polymer

s make crystalline structure
• Some of the properties of crystalline solids de

pend on the crystal structure (manner in whic
h atoms, ions or molecules are spatially arran
ged) of the material
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Crystal structures of metal materials 2.1. The Unit Cell

Some fundamental conceptions: Some fundamental conceptions:
Lattice Unit Cell

When describing crystalline structures, atoms • Unit Cell is the smallest group of atoms whose r
are considered as being solid spheres having epetition makes a crystalline solid.
well-defined diameters
• Unit cells are parallelepipeds or prisms having t
• Atomic hard sphere model  in which sphe hree sets of parallel faces
res representing nearest-neighbor atoms to
uch one another
• The unit cell is the basic structural unit or buildi
ng block of the crystal structure
• Lattice is a regularly spaced 3D array of poi
nts coinciding with atom positions (or cente
rs) • A unit cell is chosen to represent the symmetry
of the crystal structure
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Crystal systems HANOI UNIVERSITY OF TECHNOLOGY

HUST – MSE
z
 Primitive (P) unit cells contain only a single lattice point.
 Internal (I) unit cell contains an atom in the body center.
 Face (F) unit cell contains atoms in the all faces of the planes composing
the cell.
 Centered (C) unit cell contains atoms centered on the sides of the unit
cell.
y
x
Primitive Face-
Centered
Seven crystal
systems
Body- Side-
Centered Centered
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2.2. Crystallographic points, directions and planes Crystallographic points, directions and planes
Crystallographic directions [uvw]

Point coordinates
Point coordinates for unit A crystallographic direction is defined as a line directed between two points, or a
(x1,x2,x3) cell center are vector.  Steps are used to determine the three directional indices:
Ox, Oy, Oz 1. Determine the coordinates of two points that lie on the direction vector:
For example, for the vector tail, point 1: x1, y1, and z1; for the vector head, point 2:
a/2, b/2, c/2  ½, ½, ½ x2, y2, and z2.
(½, ½, ½)  [½, ½, ½] 2. Tail point coordinates are subtracted from head point components that is, x2 - x1,
y2 - y1, and z2 - z1.
Point coordinates for unit
cell corner are 111 3. These coordinate differences are then normalized in terms of (i.e., divided by)
their respective a, b, and c lattice parameters that is
(1,1,1)  [1,1,1]
4. If necessary, these three numbers are multiplied or divided by a common factor

A’ A
A (0,1,0) to reduce them to the smallest integer values (not compulsory)
A 5. The three resulting indices, not separated by commas, are enclosed in square
brackets, thus: [uvw]. The u, v, and w integers correspond to the normalized
coordinate differences referenced to the x, y, and z axes, respectively.
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Crystallographic points, directions and planes Crystallographic points, directions and planes
Note: Crystallographic planes (hkl)

 Using plane indicates to say about planes in unit cell  Steps are used to
determine the three plane indices
1. Determine the coordinate for the intersection of the crystallographic plane
with each of the axes
2. The reciprocals of the intercepts are then normalized in terms of (i.e.,
multiplied by) their respective a, b, and c lattice parameters. That is
3. If necessary, these three numbers are changed to the set of smallest

integers by multiplication or by division by a common factor
4. Finally, the integer indices, not separated by commas, are enclosed within
Directions have the same spacing of atoms parentheses, thus: (hkl). The h, k, and l integers correspond to the
 belong direction family [uvw]  <uvw> normalized intercept reciprocals referenced to the x, y, and z axes,
respectively
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Crystallographic points, directions and planes 2.3. Common Crystal structures of metals
Note: Common crystal structures for metals:
• Body-centered cubic (BCC) - alpha iron, chromium, molybdenu

m, tantalum, tungsten, and vanadium.
• Face-centered cubic (FCC) - gamma iron, aluminum, copper, n

ickel, lead, silver, gold and platinum.
(hkl) (hkil)
i = - (h+k)
• Hexagonal close-packed (HCP) - beryllium, cadmium, cobalt,
Planes have the same atomic packing magnesium, alpha titanium, zinc and zirconium.
 belong direction family (hkl)  {hkl}
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2.3. Common Crystal structures of metals 2.3. Common Crystal structures of metals
Face-Centered Cubic Structure (FCC)

Face-Centered Cubic Crystal Structure
• FCC  a unit cell of cubic geometry, with atom
s located at each of the corners and the center
s of all the cube faces
• For the fcc crystal structure, each corner atom i
s shared among eight unit cells, whereas a fac
e-centered atom belongs to only two
• How many atoms in a unit cell? one-eighth of e
ach of the eight corner atoms and one-half of e
ach of the six face atoms, or a total of four whol
e atoms, may be assigned to a given unit cell
• Copper, aluminum, silver, and gold have fcc
• Cell volume= cube volume (generated from the The face-centered cubic (fcc) crystal structure: (a) hard-ball model; (b)
center of atom at corner) unit cell; and (c) single crystal with many unit cells
* Example: Aluminum (Al) * Moderate strength * Good ductivity

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NUMBER ATOMS OF THE UNIT CELL, NA=?? Linear densities

Linear density (LD) is defined as the fraction of the line length in particular
Counting Atoms in 3D Cells crystallographic direction that passes through atom centers
Atoms in different positions are
shared by differing numbers of
unit cells. LD[100] = ????
• Corner atom shared by 8 cells
M N
=> 1/8 atom per cell.
• Edge atom shared by 4 cells E F
=> 1/4 atom per cell. Unit cell contains: a P
• Face atom shared by 2 cells 6 x 1/2 + 8 x 1/8 C
Q
=> 1/2 atom per cell. = 4 atoms/unit cell N K
• Body unique to 1 cell => 1 M

LD[110] = ???? LD[010] = ???? H
atom per cell.
LD[111] = ????
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Planar densities
CLOSE-PACKED DIRECTIONS AND PLANES
Planar density (PD) is simply the fraction of the total crystallographic plane area that
is occupied by atoms (atoms are represented by circles); the plane must pass Geometry along close-
through an atom’s center for particular atom to be included
packed direction give
relation between a and R.
PD(100) = ????
R
Close-packed directions
C
D belong to <110> family
PD(100) = 2R2/a2 z
4R
P K
E
Q
B D
A C
H M
E L
PD[100] = /4 G y
PD(010) = ???? PD(001) = ???? A F W
PD(110) = ???? PD(111) = ???? x B
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CLOSE-PACKED DIRECTIONS AND PLANES ATOMIC PACKING FRACTION FOR FCC

vol. of atomic spheres in unit cell
APF =
total unit cell vol.
How many spheres (i.e. atoms)? 4/cell

What is volume/atom? 4/3πR3
What is cube volume/cell? a3
How is “R” related to “a”?
Close-packed planes of FCC are

belong to {111} family
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Body-Centered Cubic Structure (BCC)
2 atoms/unit cell
Coordination number = 8
(a) (b) (c)

Again, geometry along close-packed
direction give relation between a and R.
The body-centered cubic (bcc) crystal structure: (a) hard-ball Close-packed directions are belong to
model; (b) unit cell; and (c) single crystal with many unit cells <111> family
* Example: Iron (Fe) * Good strength *Moderate ductivity
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Body-Centered Cubic Structure (BCC) 2.3.3. Hexagonal Close-Packed Crystal (HCP)

• Each of top and bottom faces of th
The close-packed plans e unit cell consist of 6 atoms that f
orm regular hexagons and surroun
are belong to {110} family. d a single atom in the center
PPD110 = ??? • Another plane that provides 3 addi

tional atoms to the unit cell is situa
Atomic packing of plane (110) ted between the top and bottom pl
anes
ATOMIC PACKING FRACTION FOR BCC, APF=?
 The atoms in this mid-plane have as nearest

neighbors atoms in both of the adjacent two
planes
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Hexagonal Close-Packed Crystal (HCP)

• The equivalent of six atoms is contained in ea
ch unit cell
• If a and c represent, respectively, the short an

d long unit cell dimensions the c/a ratio should
be 1.633
• The coordination number and the APF for the

HCP are the same as for FCC: 12 and 0.74, re
spectively
The hexagonal close-packed (hcp) crystal structure: (a) unit • The HCP metals include cadmium, magnesiu
cell; and (b) single crystal with many unit cells m, titanium, and zinc, etc
* Example: Beryllium, Zinc * Low strength * Low ductivity
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THEORETICAL DENSITY, ρ EXAMPLE PROBLEM
Copper has an atomic radius of 0.128 nm, an FCC crystal

structure, and an atomic weight of 63.5g/mol. Compute its
theoretical density and compare the answer with its measured
density.
Example: Copper (Cu) Solution:

Data from Table inside front cover of Callister (see next slide): The crystal structure is FCC, n (atoms) = 4
• crystal structure = FCC: 4 atoms/unit cell
• atomic weight = 63.55 g/mol (1 amu = 1 g/mol)
ACu = 63.5g/mol
• atomic radius R = 0.128 nm (1 nm = 10 cm)-7 VC = a3 = [2R(2)1/2]3 (For FCC)= 16R3(2)1/2 ;
R (atomic radius) = 0.128nm
Using the equation:
Result: theoretical ρCu = 8.89 g/cm3
Compare to actual: ρ Cu = 8.94 g/cm3
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3. Structural defects Structural defects

A perfect crystal, with every atom of the same type in the correct position,
 It does not exist
Why do we need study on defect of solid?
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Structural defects Structural defects

Point defects Point defects
- Point defects, which are places

where an atom is missing or
irregularly placed in the lattice
structure.
- Point defects include lattice

vacancies, self-interstitial atoms,
substitution impurity atoms, and
interstitial impurity atoms Schottky defect: The defect forms when oppositely charged ions leave their lattice
sites, creating vacancies
Frenkel defect: The defect forms when an atom or smaller ion leaves its place in
the lattice, creating a vacancy, and becomes an interstitial by lodging in a nearby
location
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Structural defects Structural defects

Line defects (Dislocation) Surface defects

- Surface defects are defects of two
dimensional nature in the mathematical
- A dislocation is a linear or one- sense
dimensional defect around which
some of the atoms are misaligned. - Type 1: Free surfaces (external
surfaces) of materials are surface defects
- Dislocations make a crystal in the sense that growth of crystal has
mechanically harder. When a metal stopped abruptly at the surface. The
bar is cold-worked by rolling or atoms in the free surface of a solid have
hammering, dislocations and grain no neighbours and have no cohesive-
boundaries are introduced, causing bonds, on one side
hardening - Type 2: Grain Boundaries - It is a surface
defect where orientation of unit cells of
- There are two basic types of one grain changes to other, i.e. at this
dislocations: edge dislocation and surface; there is a mismatch of unit cells
screw dislocation with unlike orientations.
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Structural defects 4. The formation of metal microstructures

Volume/Bulk defects Crystallization

- Bulk defects occur on a much bigger scale than the rest of the crystal
T = Tm  Solid  Liquid
defects F
T < Tm  FS < FL  Liquid 
Solid
• Voids
T > Tm  FL < FS  Solid 
• Cracks Liquid
Fs
Tm  Equilibrium solidification
• Pits temperature
FL
• Grooves
In fact: 0 Ts
T1 T2 T
• Inclusions Crystallization happens at Ttt < TS
• Precipitates T = Tm – Ttt  Degree of supercooling
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4. The formation of metal microstructures 4. The formation of metal microstructures

Crystallization (chapter 10)

Heterogeneous Nucleation
- The critical radius r* for

heterogeneous nucleation is the same
as for homogeneous.
There are two types of nucleation: homogeneous and
- The activation energy barrier for
heterogeneous
heterogeneous nucleation is smaller
For Homogeneous Nucleation
than the homogeneous barrier
- Therefore, heterogeneous nucleation
occurs more readily.
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4. The formation of metal microstructures 5. Single Crystal and Polycrystal

Growth of Stable nucleus: ( R> R*) 1. Single Crystal
• For a crystalline solid, when the repeated arran

nucleus: nucleus gement of atoms is perfect or extends through
are out the entirety of the specimen without interru
Grain Grain ption, the result is a single crystal
growing Boundary
nucleus: • If the extremities of a single crystal are permitt

ed to grow without any external constraint, the
crystal will assume a regular geometric shape
having flat faces
• Within the past few years, single crystals have

become extremely important in many of our mo
dern technologies.
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Single Crystal and Polycrystal Single Crystal and Polycrystal

2. Polycrystalline Materials 2. Polycrystalline Materials
• Growth of the crystallites; the obstructi

• Most crystalline solids are c on of some grains that are adjacent to
omposed of a collection of one another
many small crystals or grai
ns; such materials are term • Upon completion of solidification, grain
ed polycrystalline s having irregular shapes have formed
• The grain structure as it would appear

• Initially, small crystals or nu under the microscope; dark lines are th
clei form at various position e grain boundaries
s. These have random cryst
allographic orientations • There exists some atomic mismatch wi
thin the region where two grains meet;
this area, called a grain boundary
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Non-crystalline Solids Crystal structures of metal materials

Non-crystalline Solids
• Non-crystalline solids lack systematic and regular arrangement of atom
s over relatively large atomic distances. Also called amorphous (without
form)
• Compare SiO2. Crystalline structure has ordered atoms while non-cryst
alline structure has disorder atoms.
• Each Si atom is bonded to 3 oxygen atoms in crystalline as well as non
-crystalline structures.
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Ch1. Crystal Structures of Metal

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19/10/2022

HANOI UNIVERSITY OF TECHNOLOGY

1. Atomic structure and types of atomic bonds

CHAPTER 1. CRYSTAL STRUCTURES OF METAL MATERIALS

Bonding types in materials Features of Materials with Covalent Bonds

• Solids can be soft or brittle

• If brittle often transparent and cleave rather than deform

• High melting point (Tm)

• High Elastic modulus (E)

• Low thermal expansion coefficient ()

• Are good insulators because there are no free electrons or ions

(unless dissolved or melted).

to atom and less likely to interact with light photons.

• Good thermal conductors due to their free valence electrons

• Melting point (Tm)  ????

• Elastic modulus (E)  ????

• Thermal expansion coefficient ()  ????

Structure and types of atomic bonds 2. Crystal structures of metal materials

• A crystalline material is one in which the atom

• All metals, many ceramics, and some polymer

• Some of the properties of crystalline solids de

Crystal structures of metal materials 2.1. The Unit Cell

Some fundamental conceptions: Some fundamental conceptions:

Lattice Unit Cell

Crystal systems HANOI UNIVERSITY OF TECHNOLOGY

Crystallographic directions [uvw]

4. If necessary, these three numbers are multiplied or divided by a common factor

Note: Crystallographic planes (hkl)

3. If necessary, these three numbers are changed to the set of smallest

Note: Common crystal structures for metals:

• Body-centered cubic (BCC) - alpha iron, chromium, molybdenu

• Face-centered cubic (FCC) - gamma iron, aluminum, copper, n

Face-Centered Cubic Structure (FCC)

* Example: Aluminum (Al) * Moderate strength * Good ductivity

NUMBER ATOMS OF THE UNIT CELL, NA=?? Linear densities

=> 1/2 atom per cell. = 4 atoms/unit cell N K

• Body unique to 1 cell => 1 M

CLOSE-PACKED DIRECTIONS AND PLANES ATOMIC PACKING FRACTION FOR FCC

How many spheres (i.e. atoms)? 4/cell

Close-packed planes of FCC are

Body-Centered Cubic Structure (BCC)

(a) (b) (c)

* Example: Iron (Fe) * Good strength *Moderate ductivity

Body-Centered Cubic Structure (BCC) 2.3.3. Hexagonal Close-Packed Crystal (HCP)

PPD110 = ??? • Another plane that provides 3 addi

ATOMIC PACKING FRACTION FOR BCC, APF=?

 The atoms in this mid-plane have as nearest

Hexagonal Close-Packed Crystal (HCP)

• If a and c represent, respectively, the short an

• The coordination number and the APF for the

* Example: Beryllium, Zinc * Low strength * Low ductivity

THEORETICAL DENSITY, ρ EXAMPLE PROBLEM

Copper has an atomic radius of 0.128 nm, an FCC crystal

Example: Copper (Cu) Solution:

3. Structural defects Structural defects

Why do we need study on defect of solid?

Structural defects Structural defects

Point defects Point defects

- Point defects, which are places

- Point defects include lattice

Structural defects Structural defects

Line defects (Dislocation) Surface defects

Structural defects 4. The formation of metal microstructures