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First-Principles Equation of State for an Energetic Intermetallic Mixture

Published online by Cambridge University Press:  01 February 2011

X. Lu  and
S. Hanagud
X. Lu
Affiliation:
Department of Aerospace Engineering, Georgia Institute of Technology, Atlanta, GA 30332–0150
S. Hanagud
Affiliation:
Department of Aerospace Engineering, Georgia Institute of Technology, Atlanta, GA 30332–0150
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Abstract

The thermodynamically complete equation of state P=P(ρ,T) for a intermetallic mixture of nickel and aluminum is obtained via first principle calculations for pressures up to 300GPa and temperatures up to 1000K. The calculations for the static-lattice EOS are carried out in the framework of the density functional theory (DFT), using generalized gradient approximations and ultrasoft psuedopotentials. The phonon modes are calculated by using the density functional perturbation theory (DFPT). First, the EOS for each species is obtained based on ab initio prediction of the electron ground state and thermal excitations. Then, the mixture theories are utilized to obtain the EOS for the mixture. Two mixture theories are proposed, which correspond to the two limiting cases. The nature of the real mixture is intermediate to those of the two idealized mixtures and hence can be modeled as a weighted combination of the two cases. The Comparisons of the EOS for nickel and aluminum obtained from existing shock Hugoniot data show good agreement with the theoretical results.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 800: Symposium AA – Synthesis, Characterization, and Properties of Energetic/Reactive Nanomaterials , 2003 , AA8.3
Copyright
Copyright © Materials Research Society 2004

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References

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