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MELTING of MAGNESIUM with E. Polturak and P. Bavli

  1. FURTHER QUESTIONS: What if the lattice is non-Bravais? e.g. HCP
  2. TECHNICAL SPECIFICS: Potential and thermodynamic ensembles which are complicated.
  3. BIGGER SAMPLES: Substantially larger lattices needed for facets of an HCP lattice. Algorithms parallelized to take advantage of NANCO. Parallelization success shown at lower left and here.
  4. VISUALIZATION: Image in middle below is the 1010 surface (loosest packed) at 970 degress at the start of the simulation. Image at far right is the 1010 surface at 970 degrees at the end of the simulation. Note that middle layer frozen and upper and lower surfaces free. For animation of the 0001 surface at 970 degrees, click here.
  5. CONCLUSIONS: Surface defect formation energy on loosest packed surface - 0.312 eV from simulations, 0.309 eV from experiment. Confirms Polturak scenario and hypothesis that Born criterion is relevant to surface melting in general.

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