Introduction to the course:

Computational Methods in Materials

Science and Engineering
WEI CHEN
MMAE 570
1/11/2016

What is this course about?

Introduction to computational materials science

Materials Science Tetrahedron

Simulation
and
Modeling

What is computational
materials science?
Virtual materials experiments
on computers

Monte Carlo

Algorithm

Density functional theory

Theory

Computing

High-performance computing
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Why do we need computational

materials science?

http://www-lab.imr.edu/~ccms/
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Elasticity map for

inorganic materials
Largest dataset for
elastic properties:
>2200 materials
Full elastic tensor
Bulk modulus K
Shear modulus G
Poissons ratio
Ductility
volume per atom
Maps for
dielectric and
piezoelectric
tensors are also
finished!
De Jong, Chen et al, Scientific Data, 2015

Calculating things difficult to

measure experimentally
The melting curve of iron at the
pressures of the Earths core
from ab initio calculations

ab initio:
from the beginning

http://www.cas.miamioh.edu/limpermuseum/students/conceptsingeology/thebigpi
cture/Mainfeaturesplatetectonics.html

Alfe et al, Nature, 401, 462 (1999)

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Help understand/explain
experimental observations
Calcite

Metastable aragonite is 50% more

soluble than calcite.

Biomineralized aragonite (e.g. corals)

more vulnerable to ocean
acidification

What makes metastable Aragonite

nucleate in sea water?

Aragonite

Solution from computations

3
Gc
(GBulk ) 2
Sun, Jayaraman, Chen, Persson and Ceder, PNAS, 2015
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The Materials Project

www.materialsproject.org

>60K compounds

First-principles calculations based on density functional theory (DFT)

Ne

Ne

1 e e 1
H = + Vnuclear (ri ) +
2 i ji rj ri
i=1
i=1
2
i

Phase stability

Morphology

+
Software infrastructure
High-throughput calculations

Reaction energy

Band gap

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Materials Project Demo

Battery, phase diagram, band structure
https://www.materialsproject.org/materials/mp-19017/
Elastic tensor
https://www.materialsproject.org/materials/mp-284/

Why should you learn

computational materials science?

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Course objective

Atomistic scale modeling of solids

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Topics
Empirical energy model
Density functional theory calculations
Molecular dynamics
Monte Carlo simulations
Data mining
Lectures + labs
Basic knowledge of thermodynamics
and materials science are necessary
We will learn the necessary theory,
but focus more on applications.

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Grading
No exams!
Solutions from computer labs: 60 pts
Project presentations/report: 40 pts
Attendance is expected.
80-100 pts: A
70-80 pts: B

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Labs
Simple python programming and data analysis
Run simulations either on your computer or on
supercomputers

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Course project
Open topic
Work as a team with 3-4 members
Encourage to investigate real materials problems and
develop the research into a publication
Project proposal due at the end of February
Project presentation at the last week of class

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Homework
Install PyCharm (or other python IDE) on your laptop
Free student license:
https://www.jetbrains.com/student/
Follow the instructions on their website

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Pre-course survey
Please finish the pre-course survey on
Blackboard

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