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Atomic structure
What is atom? Basic structural unit of all engineering materials Atoms = Nucleus (protons+neutrons) + electrons
Electrons: Smallest mass (1/1836 of proton) compare to neutrons (1.675x10-24g) and protons (1.673x10-24g). Determine most of the electrical, mechanical, chemical and thermal properties of the atoms.
Alkali (s1)
Atomic Bonding
Valence Electrons
Valence electrons are the electrons that occupy the outermost filled shell.
These electrons are extremely important as they participate in the bonding between atoms to form atomic and molecular aggregates. Most of the electrical, mechanical, chemical and thermal properties of the atoms of solids are based on these valence electrons.
Types of Bonding
Primary Atomic Bonds
Ionic Bonding
Ionic Bonding
Metallic elements transfer the valence electrons to nonmetallic atoms To produce ions that are bonded together by coulombic forces
(attraction of positively and negatively charged ions).
Ionic Bonding
Examples: NaCl, MgO The properties of ionic materials are: i. hard and brittle ii. electrically and thermally insulative
Ionic Bonding
N aC l M gO C aF 2 C sC l
Ti 1.5 Cr 1.6 Fe 1.8 Ni 1.8 Zn 1.8 As 2.0
H 2.1 Li 1.0 Na 0.9 K 0.8 Rb 0.8 Cs 0.7 Fr 0.7 Be 1.5 Mg 1.2 Ca 1.0 Sr 1.0 Ba 0.9 Ra 0.9
Give up electrons
Acquire electrons
When voltage is applied to an ionic material, the entire ions must move to cause a current flow. However, the ion movement is slow and therefore, the electrical conductivity is poor.
Covalent Bonding
similar electronegativity share electrons bonds determined by valence s & p orbitals dominate bonding Example: CH4
e-,
CH 4
H
shared electrons from hydrogen atoms
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Metallic Bonding
In solid state, atoms are packed relatively close together in a systematic pattern or crystal structure.
The valence electrons of metallic materials are not bound to any particular atom in the solid and are more or less free to drift throughout the entire metal.
whole,
Metallic Bonding
Metals have low ionization energies, thus they do not have a tight hold on their valence electrons. These outer electrons easily move around, as they do not "belong" to any one atom, but are part of the whole metal crystal
The remaining non-valence electrons and atomic nuclei form ion cores, which possess a net positive charge equal in magnitude to the total valence electron charge per atom.
The metallic bonding is also nondirectional. Metallic bonding may be strong or weak. The properties of metallic materials are: i. Good ductility ii. Good electrical conductivity iii.Lustrous iv.Malleable
(a) Atomic arrangement in metallic copper crystal. Each copper atom is coordinated with 12 other copper atoms, producing a crystal structure called face-centered-cubic. (b) Two dimensional schematic diagram of metallically bonded atoms. The circles with the inner positive ion cores, and the charge clouds around the iron cores represent the dispersed valence electrons.
Foundation of materials science and engineering,William F. Smith,McGrawHill, 2004, pg19-58
Summary: Bonding
Type
Ionic
Bond Energy
Large!
Comments
Nondirectional (ceramics)
Covalent
Variable large-Diamond
small-Bismuth
Metallic
small-Mercury
Secondary smallest Directional inter-chain (polymer) inter-molecular
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SOLIDS
CRYSTALLINE
Long-range order (LRO) of the positions of the atoms.
AMORPHOUS
Short-range order (SRO) of the positions of the atoms. Random orientation of particles.
The constituent atoms, molecules, or ions are packed in a regularly ordered. Examples: Metals, alloys, minerals, sand, clay, limestone, carbon, and salts (NaCl, KCl)
Examples: ceramic - common window glass, polymers polystyrene & plastic and food - cotton candy
Crystalline Solids
Volume Liquid
Melting
Quartz crystal
Properties: Relate to orientation and are dependent on the crystals axes (anisotropic).
Crystal Tm Temperature
Amorphous Solids
Volume Softening Liquid
Amorphous solid
Tm Wax Properties: Identical in all directions along any axis (isotropic). A relatively wide temperature range for the melting point. Soften gradually when they are heated.
Temperature
The orderly arrangement of atoms in three dimensional space. Space lattice -infinite 3D array of points. -repeating unit cells
CRYSTALLINE STRUCTURE
Each point in the space lattice has identical surroundings. Size & shape of unit cell can be described by 3 lattice vectors (a,b,c). Lattice constants: Axial lengths (a,b,c) Interaxial angles (,,).
Space Lattice
Unit cell
CRYSTAL SYSTEMS
7 different types of unit cells (specify the lattice constants): 1. Cubic 2. Tetragonal 3. Orthorhombic 4. Rhombohedral 5. Hexagonal 6. Monoclinic 7. Triclinic
POLYCRYSTALS
Metals crystallize in the dense-packed structures because energy is released. (atoms come close together & bond more tightly with each other)
a=b=c=0.287nm
The cube side of the unit cell of BCC iron at room temperature is 0.287nm. If unit cells of pure iron are lined up side by side, in 1mm there will be:
1mm x 1 unit cell = 3.48 x 106 unit cells 0.287nm x 10-6mm/nm
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BCC
Prove the relation between the lattice constant a and the atomic radius R..
Prove it!
3a
a
2a
Close-packed directions:
Adapted from Fig. 3.2(a), Callister & Rethwisch 8e.
R a 4 2 3
length = 4R =
3a
atoms
unit cell APF =
p ( 3 a/4 ) 3
a3
FCC
2a
Prove it?
2a
4 atoms/unit cell
atoms
unit cell APF = 4
4 3
p ( 2 a/4 ) 3
a3
unit cell
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HCP
The ratio of the height c to its basal a called c/a ratio Ideal c/a ratio consisting of uniform spheres: 1.633
Problem: Calculate the volume of the zinc crystal structure unit cell by using the following data; pure zinc has the Hcp crystal structure with lattice constants a = 0.2665 nm and c= 0.4947 nm.
Answers..
From Fig. c Area of triangle ABC = 1 2 base height o 1 2 a a sin60 = From Fig. b Total area of Hcp base = 6 1 2 a2 sin60o = 3 a2 sin60o
From Fig. a 2 o Volume of zinc Hcp unit cell = 3 a sin60 c = 3 0.265 nm 2 0.8660 0.4947 nm = 0.0913 nm3
Examples:
Theoretical Density, r
Density = r =
where
n = number of atoms/unit cell A = atomic weight VC = Volume of unit cell = a3 for cubic NA = Avogadros number = 6.022 x 1023 atoms/mol
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Theoretical Density, r
Ex: Cr (BCC) A = 52.00 g/mol R = 0.125 nm n = 2 atoms/unit cell
R
Adapted from Fig. 3.2(a), Callister & Rethwisch 8e.
a = 4R/ 3 = 0.2887 nm
atoms g
unit cell
2 52.00
mol
rtheoretical ractual
r=
volume
unit cell
a3
6.022 x 1023
atoms
mol
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Polymers
Composites/ fibers
Metals have...
B ased on data in Table B1, Callister *GFRE, CFRE, & AFRE are Glass, Carbon, & Aramid Fiber-Reinforced Epoxy composites (values based on 60% volume fraction of aligned fibers in an epoxy matrix).
Zirconia
Al oxide Diamond Si nitride Glass -soda Concrete Silicon G raphite
Ceramics have...
less dense packing often lighter elements
5 4 3 2
Glass fibers PTFE Silicone PVC PET PC H DPE, PS PP, LDPE GFRE* Carbon fibers CFRE * A ramid fibers AFRE *
Polymers have...
Composites have...
intermediate values
Wood
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Single Crystals
-Properties vary with direction: anisotropic. -Example: the modulus of elasticity (E) in BCC iron:
Polycrystals
-Properties may/may not vary with direction. -If grains are randomly oriented: isotropic.
(Epoly iron = 210 GPa)
200 mm
Adapted from Fig. 4.14(b), Callister & Rethwisch 8e. (Fig. 4.14(b) is courtesy of L.C. Smith and C. Brady, the National Bureau of Standards, Washington, DC [now the National Institute of Standards and Technology, Gaithersburg, MD].)
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-- turbine blades
Fig. 8.33(c), Callister & Rethwisch 8e. (Fig. 8.33(c) courtesy of Pratt and Whitney).
-- Ex: Quartz fractures more easily along some crystal planes than others.
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Polycrystals
Most engineering materials are polycrystals.
Anisotropic
Adapted from Fig. K, color inset pages of Callister 5e. (Fig. K is courtesy of Paul E. Danielson, Teledyne Wah Chang Albany)
1 mm
Nb-Hf-W plate with an electron beam weld. Each "grain" is a single crystal. If grains are randomly oriented,
Grain sizes typically range from 1 nm to 2 cm
Isotropic
Polymorphism / Allotropy
Elements and compounds which exist more than one crystalline form under different conditions of temperature and pressure Examples: iron, titanium and cobalt (at elevated temp. and atmospheric pressure).
Temperature Alpha iron -273-912oC Crystal structure BCC
Gamma iron
Delta iron
912-1394oC
1394-1539oC
FCC
FCC
Plastic deformation
Atoms change positions and slip past one another because the atomic bond is broken material does not return to original shape when force removed
Metallic bonding allows for slip, the basic mechanism by which metals deform plastically when subjected to high stresses The properties of materials are a function of their: 1. Atomic Structure 2. Bonding Structure 3. Crystal Structure 4. Imperfections If these various structures are known then the properties of the material can be determined.
Crystalline Imperfections
Crystals contain various types of imperfections and defects that affect their physical and mechanical properties. Crystal lattice imperfections are classified according to their geometry and shape. Strength of a material also depends on crystal imperfections, alloying agents, and impurities.
Crystalline Imperfections
May be intentional or unintentional. May be present because of an added alloy. Steel is an alloy of Iron (Fe) and Carbon (C). Carbon atoms are much smaller than the iron atoms and appear as interstitial.
e.g.: vacancy, interstitialcy (atom or impurity) 2. One dimensional / Line defects e.g.: dislocations 3. Two dimensional / Planar defects e.g.: grain boundaries, twin boundaries, low
1. Point Defects
Vacancy Missing atoms Produced during solidification as a result of: local disturbances during crystal growth Atomic rearrangements in an existing crystal due to atomic mobility. Additional vacancies in metals: Plastic deformation Rapid cooling from higher temperature to lower temperature to entrap vacancies
Schematic illustration of types of defects in a single-crystal lattice: self-interstitial, vacancy, interstitial, and substitutional.
Self-Interstitial Extra" atoms positioned between atomic sites. Impurities A foreign atom that has replaced an atom of the pure metal.
2. Line defects
Dislocations Rows of unit cells that become shifted and upset the orderly arrangement. Types of dislocations: Edge Screw Mixed All crystalline materials contain dislocations introduced during: Solidification Plastic deformation As a consequence of thermal stresses resulting from rapid cooling.
Types of dislocations in a single crystal: (a) edge dislocation; and (b) screw dislocation.
Movement of an edge dislocation across the crystal lattice under a shear stress. Dislocations help explain why the actual strength of metals is much lower than predicted by theory.
Dislocations cause slip between crystal plane when they move. They produce permanent (plastic) deformation.
(a) Plastic deformation of a single crystal under a tensile load. Note that the slip planes tend to align themselves in the direction of the pulling force. This behavior can be simulated using a deck of cards with a rubber band around them. (b) Twinning in a single crystal in tension.
Slip
Elastic deformation Plastic deformation
Plastic deformation of a single crystal subjected to a shear stress: (a) structure before deformation; and (b) permanent deformation by slip. The size of the b/a ratio influences the magnitude of the shear stress required to cause slip.
3. Planar Defects
Boundaries having two dimensions and separate regions of materials having different crystal structure and/or crystallographic orientations. Twin boundaries Occur when two crystals of the same type intergrow, so that only a slight misorientation exists between them. Twin results from atomic displacements produced from mechanical shear force (mechanical twin, found in BCC & HCP) or annealing heat treatment (annealing twin, found in FCC). Responsible for many of the changes that occur in cold work of metals with limited slip systems or at very low temperatures.
Atoms on one side of a plane (called the twinning plane) are shifted to form a mirror image of the other side
Twinning, involving the formation of an atomic mirror image (i.e., a "twin") on the opposite side of the twinning plane: (a) before, and (b) after twinning
4. Volume Defects
Form when a cluster of point defects join to form a 3D void or pore. Introduced during processing and fabrication steps.
Summary
Deformation may be elastic or plastic.
Elastic Deformation - lattice structure is distorted but reorients. Plastic Deformation occurs by slip along lattice where atomic bonds are broken.
ADDITIONAL NOTES
DISLOCATION
A way of explaining two key observations about the plastic deformation of crystalline material: i. The stress required to plastically deform a crystal is much less than the stress one calculates from considering a defect-free crystal structure ii. Materials work-harden: when a material has been plastically deformed it subsequently requires a greater stress to deform further A dislocation in a 2D close-packed plane can be described as an extra 'half-row' of atoms in the structure.
The tensile yield stress of a material is the applied stress required to start plastic deformation of the material under a tensile load.
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