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md-ex11 - the process a few times starting with a new...

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Molecular Dynamics Simulations 2011. Exercise 11: Nanoclusters, potentials This is the last exercise. Return by Tue 29.11. at 12:15, exercise session Thu 1.12. at 12:15. 1. (15 p) Spontaneous sintering of nanoclusters. Simulate the spontaneous sintering of nanoclusters by creating two Cu spheres of 20 ˚ A in diameter. Rotate them by a random angle (use Euler angles, http://mathworld.wolfram.com/EulerAngles.html ), then place them next to each other so that the minimum distance between atoms in the two clusters is 4 ˚ A, i.e. less than the potential cut-off of 5 ˚ A. After that, simulate them for 100 ps at 600 K and cool after that slowly to 0 K. Repeat
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Unformatted text preview: the process a few times starting with a new random angle for each run to get a general idea of what’s going on. Return a description of the behavior of the system and a series of images to illustrate your description. 2. (5 p) Stillinger-Weber potential for Si. The Stillinger-Weber potential was presented in Lecture 8. Using the po-tential, calculate the numerical value of the potential energy of one Si atom in a perfect diamond lattice at 0 K. To ±nd the values of the ±tting param-eters, consult the original paper (². H. Stillinger and T. A. Weber, Phys. Rev. B. 31 (8), 5262–5271 (1985))....
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