Homework3

Homework3 - Homework #3 (150 points), page 1 of 2...

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MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Homework #3 (150 points), page 1 of 2 1. Use MSE627-CG code to create an FCC crystal with 5×5×5 unit cells (500 atoms). In contrast to homework #2, choose the FCC lattice constant a fcc not from the equilibrium interatomic distance that corresponds to the minimum of the interatomic potential (a fcc = 5.4 A), but based on the experimental molar volume of liquid Ar at the melting temperature and 1 atm pressure, 29 cm 3 /mole. Give the value of the lattice parameter you use to build the initial system in your report. 2. Find the temperature at which the Ar crystal melts: perform a series of simulations at constant density and different temperatures, so that you have several (3-4) runs below the melting point and several (3-4) above the melting point. Use visual analysis of the final configurations to distinguish between liquid and solid states. Run each simulation for a time sufficient to equilibrate the system and to find equilibrium energies and temperature. Explain
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Homework3 - Homework #3 (150 points), page 1 of 2...

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