md-ex10 - Molecular Dynamics Simulations 2011 Exercise 10...

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Molecular Dynamics Simulations 2011. Exercise 10: Surface and defect energetics Return by Tue 22.11. at 12:15, exercise session Thu 24.11. at 12:15. 1. (10 p) Determine the surface energies γ of our Morse copper at 0 K for the (001) and (111) surfaces. To build the systems, use the program created in exercise 1. Surface energy can be easily calculated from two simulations: one with periodic boundaries in all directions and one with e.g. the z direc- tion open (see Fig. 1). Use system sizes of 5 × 5 × 5 unit cells for the (001) surface and 7 × 4 × 4 for the (111) surface. Give the result in units of J / m 2 . Compare the energies you obtain to experimental and ab initio results found in the article Q. Jiang, H. M. Lu and M. Zhao, J. Phys.: Condens. Mat. 16 521–530 (2004). What happens to the outermost atomic layers? What would happen if the the atoms interacted only with their nearest neighbors? Plot the potential energy of atomic layers as a function of distance from
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md-ex10 - Molecular Dynamics Simulations 2011 Exercise 10...

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