Grain-Boundary and Free-Surface Induced Thermodynamic Melting: A Molecular Dynamics Study in Silicon

  • S. R. Phillpot
  • J. F. Lutsko
  • D. Wolf
  • S. Yip


It is well known that melting of a solid generally proceeds from the surface. For example, it was observed in measurements on silica1 and phosphorous pentoxide2 that melting was not a homogeneous process; invariably it occurred at free surfaces and grain boundaries. A variety of experimental data now exists which points to the controlling role of an extrinsic surface.3 Small atomic clusters, with a significant fraction of the particles on or close to the surface, have been observed to exhibit quite different melting behavior from that of the bulk substance; for example, melting-point depression of up to 30% has been measured in metal clusters of diameter 20–30Å4, as has substantial superheating of argon bubbles of similar size formed in an aluminum lattice,5 and of hydrogen bubbles in amorphous silicon.6 Superheating has also been observed recently in small single crystals of silver coated with gold, the latter with a higher melting point.7 The implication of these results is that while melting is a thermodynamic transition, in general it is initiated at either an external surface or an internal interface, such as a grain boundary or a dislocation.


Free Surface Grain Boundary Poly Silicon Molecular Dynamics Study Ideal Crystal 
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Copyright information

© Plenum Press, New York 1989

Authors and Affiliations

  • S. R. Phillpot
    • 1
  • J. F. Lutsko
    • 1
  • D. Wolf
    • 1
  • S. Yip
    • 2
  1. 1.Materials Science DivisionArgonne National LaboratoryArgonneUSA
  2. 2.Department of Nuclear EngineeringMassachusetts Institute of TechnologyCambridgeUSA

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