1. AMSE509 Atomistic Simulation
Research Plan
Park Hanna
CMSE Lab., POSTECH

2. Who am I ? Research Interest Laboratory Education More Info.
Park Hanna
[bakan]
Research
Interest
What ?
Microstructure Evolutions
Interfacial Reactions
of metallic materials
How ?
Computational Thermodynamics
Atomistic Simulation (MD, MC)
Phase Field Simulation
1st year of integrative course
Laboratory
Education
Computational
Materials Science & Engineering Lab
B.S. Degree,
Dept. of Material Science and Engineering, POSTECH (2012)
Office : 303, Engineering Bldg.#1 ( )
More
Info.

3. Introduction to my research
Au-Ni nanowire for nano-barcode
Spontaneous patterning of Au-Ni nanowire for nano-barcode
I/L in HPF of Zn-coating steel
Formation of Inhibition Layer at interface region (mainly Fe2Al5) for minimization of microcrack during HPF
Cladding of Mg alloy with Al alloy
Prediction of interface reaction products in cladding of Mg alloy with Al alloy

4. Applications of Atomistic Simulation
Prof. Lee’s Lecture Note [1]

5. Input data for Phase Field Simulation
Grain
Boundary
energy
Surface
energy
Interface
energy
The calculated properties obtained by atomistic simulation should be processed
in a suitable form for phase field simulation.
Phase
Field
Simulation

6. Phase Field Model Solid: ф =1 Liquid: ф =0 Boundary: 0<ф<1
interface
ф =1
ф =0
Solid
ф =1
Liquid
ф =0
Solid: ф =1
Liquid: ф =0
Boundary: 0<ф<1
by H.K.Kim [3]
Governing Equation: Ginsburg-Landau eq.
In this method, the interface between two phases (e.g. solid and liquid) is treated as a region of finite width having a gradual variation of different physical quantities, i.e. it is a diffuse interface model.[2]
Atomistic simulations can be a useful tool for getting a physical data. Fundamental physical quantities such as grain boundary energy computed from atomistic simulations can be used as input data for phase field simulations.

7. P segregation effect on Surface Energy
by H.K.Kim [3]
Calculate the surface energy of 15 representative surface
Analyze the relationship btw surface energy and # of broken bonds
Process the data in form of applicable function

8. Calculation of surface energy
The surface energy can be calculated as the energy difference of the sample with / without periodic boundary condition in MD simulation.
free surface
▲ with periodic boundary condition
▲ without periodic boundary condition

9. Reference [1] Prof. Lee’s Lecture Note (Atomistic12.ppt)
[2] Rep. Prog. Phys. 71 (2008) I Singer-Loginova and H M Singer
[3] ppt of Lab.seminar by H.K.Kim

10. Thank You!