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Atomistic Simulations of Interfaces in Metals and Alloys

Published online by Cambridge University Press:  28 February 2011

S. P. Chen
S. P. Chen*
Affiliation:
Theoretical Division, Los Alamos National Laboratory Los Alamos, New Mexico 87545
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 361
Copyright
Copyright © Materials Research Society 1989

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