Advanced computational multiscale

materials modeling and simulation:

application to radiation damages for nuclear
materials and other fields

Man Yao, Professor

School of Materials Science & Engineering
Dalian University of Technology
Dalian, Liaoning PR China
yaoman@dlut.edu.cn

Oct 17 2009
Changzhou, China
 Multiscale Materials Modeling (MMM)
and simulation
• MMM has now taken on the meaning of theory
and simulation of materials properties and
behavior across length and time scales from the
atomistic to the macroscopic.
• MMM– a “virtual instrument”, the output depends
on the model and the input.

• MMM -- conducting computational experiment

over long length and time scale that so far no
single real instrument can do.
 Radiation effect - a typical
multiscale length and time scale issue

Radiation: neutron, electron, fusion and fission products, ions…

Atomic displacement cascade and electron

excitation

Primary damage: PKA, Point defects…

Irradiation environment: T,
Defect cluster formation and evolution stress, …

Evolution of microstructure and defects

Material Performance

Radiation sources—primary recoil atoms—collision

cascade—sources for defects and defect clusters
 MMM Radiation effect
Interatomic potentials
Thermo-physical properties
micro

Ab initio calculation
Fundamental properties of
defects

Molecular dynamic Primary damage: Point defect, defect

simulation (MD) clustr formation and evolution

Kinetic MC methods Evolution of microstructure and defects

Mesoscopic and Material Performance: thermo-

macro

Continuum methods, mechanic behavior, plastic properties

FEM and fracture

Experiment data from neutron, electron, and ion irridiation

 Displacement cascade -defect formation by MD

Ti PKA energy: 1keV (PKA-primary knock-on atom)

Temperature: 500K
System Size: 40x20x20
Thermostat Layer: Outer 1 layer (Inner 38x18x18 are active region)

Blue: vacancies

Brown:interstitials

Active Region

Thermostat

5
 Number of defects versus time

Temperature =300 K
PKA Energy = 1 KeV
System Size = 18x18x18

Displacement cascade happens in the range of ps and nm.

6
Things we are doing for radiation effect

Conducting the modeling by

• ab initio (first principle) based on quantum
mechanics
• FEM in macroscopic scale for thermo-
mechanic behavior
Focusing on the structure materials in fusion
and fission energy system: Fe,Fe-Cr alloy,
Zr and Ti etc.
 Issues we concern on radiation effect

1) Transient behavior and defect formation under

radiation
2) Effect of grain boundary on formation and
migration of radiated interstitials and vacancies
3) Displacement damage in nanocrystalline
nuclear materials
4) Characterization of radiated defects and
dependency on effective factors such as grain
size, PKA energy.
 Other application results of MMM
• Graphene and graphene-based self-
assembly supramolecule
• Doped anatase TiO2 to shorten the
energy gap for higher photocatalysis
activity
• Thermo-mechanic behavior for steel
• Phonon-defect scattering in doped Si
 Electronicpropertyandthermal stability

ofgrapheneanditsself-assemblesupramolecule
down up

self-assembly oriented by molecular

conformation and alkyl chain

Graphene- graphite subunit,

2D material, a new discovered
Material after nanotube

Properties- stable structure,

good electrical and optical
Conductivity, good flexibility
Energy gap comparison of triangular AGNR, independent FTBC-C4
and FTBC-C4 self-assemble supramolecule
 Comparisonofexperimental andcomputational STMimageof

graphene-basedself-assemblesupramolecule

STM image of FTBC-C4 self-assemble LUMO of FTBC-C4 STM image of FTBC-C4 self-assemble
Supramolecule. self-assemble supramolecule [1]
A -down ,B- up conformation[1] supramolecule

Electronic
structure
changeat
353K

Calculated STM images of FTBC-C4 self-assembly supramolecular. Calculated STM images of FTBC-C6 self-assemble
（ a ）（ b ）（ c ）（ d ） :0K,298K ， 333K ， 353K;A-down,B-up supramolecule. （ a ）（ b ）（ c ）
（ d ） :0K,298K ， 333K ， 353K

[1]Qing Chen ， Ting Chen Ge-Bo Pan, Hui-Juan Yan, Wei-Guo Song, Li-Jun Wan,Zhong-Tao Li, Zhao-Hui Wang,Bo Shang, Lan-Feng Yuan,Jin-
Long Yang 2008 PNAS 105 16849
 O Ti N
Density of state (DOS) of
un-doped and doped
anatase TiO2

Band structure of un-doped and N-doped TiO2

After doping N,
•changed band structure ;
•smaller band gap (2.20 to 1.78eV);
•higher photocatalysis activities
under visible light condition.
T-DOS of N-doped and un-doped TiO2
 Thermo-mechanic behavior for steel By FEM
Crack prediction for continuous The coupled heat transfer and stress
casting of round billet model is applied to dynamic
secondary cooling and soft
reduction.
 lattice thermal conductivity
phonon-defect scattering in doped Si by MD

The lattice thermal conductivity is strongly affected by

phonon wavelength, dopant concentration and atomic mass
of dopants.

M. Yao, T. Watanabe, P. K. Schelling, P. Keblinski, D. G. Cahill, S. R. Phillpot, Journal of Applied

Physics. 104, 024905 (2008)
Thanks for your kind attention.