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AMSE509 Atomistic Simulation
Research Plan Park Hanna CMSE Lab., POSTECH
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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.
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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
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Applications of Atomistic Simulation
Prof. Lee’s Lecture Note [1]
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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
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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.
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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
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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
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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
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Thank You!
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