Can the Lennard-Jones solid be expected to be fcc?

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Waal, Benjamin W. van de (1991) Can the Lennard-Jones solid be expected to be fcc? Physical Review Letters, 67 (23). pp. 3263-3266. ISSN 0031-9007

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Abstract:The structure of the Lennard-Jones solid, obtained by molecular-dynamics simulation of crystallization in the supercooled liquid, may be fcc, although the hcp structure is energetically more favorable. This could derive from the cubic symmetry of the fcc lattice, allowing lattice defects that are not possible in the hcp arrangement, but are essential to crystal growth in the simulated liquid. Two crossing stacking faults in a small fcc crystallite can produce nonvanishing, growth-promoting, but stacking-fault-resisting, surface steps.
Item Type:Article
Copyright:© 1991 American Physical Society
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Link to this item:http://purl.utwente.nl/publications/61201
Official URL:http://dx.doi.org/10.1103/PhysRevLett.67.3263
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