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Atomistic Simulations of Interfaces in Metals and Alloys

  • S. P. Chen (a1)

Abstract

We have used embedded atom potentials to simulate the surfaces, thin films and grain boundaries in metals (Ni and Al) and alloys (NiAl and Ni3Al). The calculated surface relaxations and ripplings of free surfaces are in good agreement with experiments. A new interference phenomena of interlayer relaxation in thin films are observed in the simulation. The segregation behavior of B and S and their effects on the mechanical properties of Ni3Al are correctly predicted with potentials fitted to data obtained by electronic band structure calculations.

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Atomistic Simulations of Interfaces in Metals and Alloys

  • S. P. Chen (a1)

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