The document discusses the structure and properties of materials at different scales, from the atomic level to the macroscale. It explains that materials are made up of electrons, protons and neutrons and can have crystalline, amorphous or composite microscopic structures depending on their composition and processing. The structure of materials determines their mechanical, electrical, optical and other properties. Understanding the relationships between a material's processing, resulting microstructure and final properties is important for materials design and selection.

1. Omnipresence of Materials

2. Structure/Properties relationship
Materials Properties
-Mechanical
-Electrical
-Optical
-Acoustic
-Magnetic
- Metals
- Ceramics
- Polymers
- Composites
:
Chose the
right materials

3. Similarities and differences
between materials
Similarities:
all materials are made of electrons,
protons and neutrons
Differences :
atomic number, atomic arrangement, crystal
orientation, chemical composition, etc…
The structure of materials can vary at different scales:
1 Å 1 nm 1 μm 1mm 1 cm 1 m

4. Atomic scale
1 Å 1 nm 1 μm 1mm 1 cm 1 m

5. Compounds
2 Al + 3 O → Al2O3
Metal + gas → ceramic
Many combinations
are possible with 2,
3 or more elements
Perovskite: LaScO3
1 Å 1 nm 1 μm 1mm 1 cm 1 m

6. Microstructure
 Crystalline materials: Metals, ceramics
 Amorphous materials: glass, polymers
1 Å 1 nm 1 μm 1mm 1 cm 1 m

7. Crystal Structure
Carbon exists under several forms. The properties of
carbon vary depending on its atomic arrangement.
Diamond structure
Graphite structure
Fullerenes C60 and C70
Carbon
nanotubes
1 Å 1 nm 1 μm 1mm 1 cm 1 m

8. Defects in Crystal Structure
Theoretical strength of
perfect crystals is about
3-4 orders of magnitude
larger than those
typically measured in
experiments.
1 Å 1 nm 1 μm 1mm 1 cm 1 m

9. Microscopic scale
Crystalline materials are usually not made of a single
crystal but of a arrangement of different crystals.
Different phases can be present.
Orientation map of an Copper sample
1 Å 1 nm 1 μm 1mm 1 cm 1 m

10. Microscopic scale
1 Å 1 nm 1 μm 1mm 1 cm 1 m

11. Microscopic scale
Examples of Microstructures in Steels
1 Å 1 nm 1 μm 1mm 1 cm 1 m

12. Microscopic scale
Ti Alloys
1 Å 1 nm 1 μm 1mm 1 cm 1 m

13. Macroscopic scale
Composite materials are made of several materials,
each one having its own properties.
Ceramic Fiber/Ceramic
Matrix Composite
Phase β
Phase α
1 Å 1 nm 1 μm 1mm 1 cm 1 m

14. Reinforced Concrete/Steel Structures
1 Å 1 nm 1 μm 1mm 1 cm 1 m

15. Anisotropy
Mechanical properties
Optical properties
Magnetic properties
Experimentally measured anisotropic
magnetic fields from nanomagnets

16. Fundamental Problems in
Materials Design
 Can we identify the complete set of
microstructures that are predicted to
yield a specific combination of
properties?
 Can we identify processing routes to
realize the superior microstructures with
their attendant properties?

17. Material Naming Conventions
SAE
designa
tion
Type
1xxx Carbon steels
2xxx Nickel steels
3xxx Nickel-chromium steels
4xxx Molybdenum steels
5xxx Chromium steels
6xxx Chromium-vanadium steels
7xxx Tungsten steels
8xxx Nickel-chromium-molybdenum steels
9xxx Silicon-manganese steels
Carbon steels
10xx Plain carbon (Mn 1.00% max.)
11xx Resulfurized
12xx Resulfurized and rephosphorized
15xx Plain carbon (Mn 1.00–1.65%)
7075-T6 Al
5.6–6.1% Zn, 2.1-2.5% Mg, 1.2–1.6% Cu
T6 temper implies an UTS of 510–572 MPa,
YS of 434–503 MPa, and a failure elongation
of 5–11%. The T6 temper is usually achieved
by homogenizing the cast 7075 at 450 C for
several hours, and then aging at 120 C for 24
hours.
Alloy naming conventions are largely based on chemical composition and
some details of final processing steps. They do not account for the
multitude of structures that could be produced with the same overall
composition. They are also used to require certain combinations of
properties of general (not customized) interest to applications.

18. Conventional Explorations in Materials
Development
Process Space Properties Space
An element of process space is a hybrid process, which is
made up of a sequence of unit manufacturing processes
Interpolations in process space cannot be easily interpreted

19. Core Materials Activity: Exploration of Process-
Structure-Property (PSP) Linkages
Process Space Structure Space Properties Space
Structure = Rigorous description of the material at any selected scale
Hierarchical Structure = Rigorous description of the material including
at least two well-separated structure scales
Workflow = Sequence of steps employed for establishing PSP linkages
of interest to any specific engineering/technology application

20. Main Challenge in Exploring PSP Linkages
• Explorations in the composition and process space are highly inefficient
• Properties are intrinsically related to microstructures

21. Data Science Enabled Exploration of PSP Linkages
Structure space is the most natural space for expressing PSP linkages

22. Materials Data Transformations
Wisdom
Invertible PSP linkages needed in design/optimization
Knowledge
Comprehensive PSP linkages (with quantified uncertainty)
Information
Trends in Process-Structure-Properties (PSP) linkages
Data
Experiments, Models, Simulations
Integrated workflows are needed to objectively
extract knowledge and wisdom from raw data

23. What are Integrated Workflows?
• Utilize the best combination of experiments and
simulations in extracting robust and reliable PSP
linkages
• Engage and exploit cross-disciplinary expertise
that includes materials science, manufacturing,
systems approaches, uncertainty quantification,
computational science, data and information
sciences
• Ensure that the workflows output the critical
information needed by design and manufacturing
stakeholders in the materials development value
chain

24. Microstructure Function
Macroscale Object
L
Mesoscale Structure
푙
휔푙
Well-Separated Length Scales: 푙 < 휔푙≪ 퐿
Existence of an RVE

25. RVE: Assumptions, Limitations
• Statistical Homogeneity
• No Large Gradients at the higher scale
• Large Enough Volume
• Disparate Features (e.g., Interfaces)
• Boundary Conditions

26. Local State Spaces
ℎ = 휌, 푐푖
휌
퐻 = 휌, 푐푖 휌 ∈ 훼, 훽, 훾,… , 푐푖 ∈ 퐶푖