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Some Thermodynamic Properties of NiAl Calculated by Molecular Dynamics Simulations

Published online by Cambridge University Press:  26 February 2011

P. C. Clapp ,
M. J. Rubins ,
S. Charpenay ,
J. A. Rifkin ,
Z. Z. Yu  and
A. F. Voter
P. C. Clapp
Affiliation:
Institute of Materials Science, Univ. Of Connecticut Storrs, CT 06268
M. J. Rubins
Affiliation:
Institute of Materials Science, Univ. Of Connecticut Storrs, CT 06268
S. Charpenay
Affiliation:
Institute of Materials Science, Univ. Of Connecticut Storrs, CT 06268
J. A. Rifkin
Affiliation:
Institute of Materials Science, Univ. Of Connecticut Storrs, CT 06268
Z. Z. Yu
Affiliation:
Institute of Materials Science, Univ. Of Connecticut Storrs, CT 06268
A. F. Voter
Affiliation:
Theoretical Div., Los Alamos National Lab, Los Alamos, NM 87545
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Abstract

Calculations of the surface free energy and anti-phase boundary energy as a function of low index orientations and temperature have been determined for equiatomic perfectly ordered bcc NiAl via molecular dynamics computer simulations. The simulations utilized an Embedded Atom Method calculation of the interatomic potentials and volume forces in the Ni-As alloy system. Values of about 0.95, 1.6, 1.9 and 2.0 J/m2 were found for surface energies of the {100}, {110}, {112} and {111} orientations:, respectively. APB energies of about 0.24 and 0.38 J/m2 were determined for {110} and {112} boundaries, respectively. In addition, we have examined the phase stability and relative energies of the ordered bcc, fcc and bct phases at low temperature, and find a bct phase with c/a = 1.32 slightly lower in energy than the bcc, presaging the martensitic transformation that occurs at finite temperatures in more nickel rich alloys.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 133: Symposium H – High-Temperature Ordered Intermetallic Alloys III , 1988 , 29
Copyright
Copyright © Materials Research Society 1989

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References

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