1. Atomic Simulation Term Report 2013.12.19.Thur. POSTECH M.S.E. 20100105 Kim Kyeong-Min

2. Atomic Simulation2 / 5 Plane direction & property Properties of materials (electrical conductivity, thermal conductivity, elastic modulus, etc.) can vary in a crystal with orientation. Wortman, J.J., R.A. Evans, J. Appl. Phys. 36, 1965, 153. H D Li et al 2010 New J. Phys. 12 073007

3. Atomic Simulation3 / 5 5 Al 2 Cu theta precipitation phase Al Cu (c/a = 1.43)

4. Atomic Simulation4 /5 Procedure PBC Free sur. Comparing lattice parameter -> jointing two phases (to reduce empty space as applying periodic boundary condition)

5. Atomic Simulation5 / 5 Result Coherent, (001)θ’ / (100)Al Semi coherent, (100)θ’ / (100)Al Coherent Semi coherent

6. Atomic Simulation6 / 5 Conclusion & future works 1. Due to similarity between (100) fcc and (001) θ’, interfacial energy is lower in coherent θ’ oriented (100) fcc matrix 2. Coherent interfacial energy is lower than semi-coherent interfacial energy. 3. To identify interfacial energy change depending on ratio between matrix and θ’

7. Thank you~!