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Structural properties of amorphous aluminum and aluminum-nitrogen alloys. Computer simulations

Published online by Cambridge University Press:  01 February 2011

Ariel A. Valladares ,
Alexander Valladares ,
R. M. Valladares  and
A. Calles
Ariel A. Valladares
Affiliation:
Instituto de Investigaciones en Materiales, UNAM, Apartado Postal 70–360, México, D. F., 04510, MEXICO
Alexander Valladares
Affiliation:
Departamento de Física, Facultad de Ciencias, UNAM, Apartado Postal 70–542, México, D. F., 04510, MEXICO
R. M. Valladares
Affiliation:
Departamento de Física, Facultad de Ciencias, UNAM, Apartado Postal 70–542, México, D. F., 04510, MEXICO
A. Calles
Affiliation:
Departamento de Física, Facultad de Ciencias, UNAM, Apartado Postal 70–542, México, D. F., 04510, MEXICO
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Abstract

Liquid and amorphous metallic systems have proven difficult to model. Some efforts have relied on the use of parameterized classical potentials of the Lennard-Jones type or geometric hard sphere simulations, but first principles approaches have been rarely used. Clearly a knowledge of atomic structures is paramount for calculating physical properties. In this work we apply our recently developed ab initio DFT approach (A. A. Valladares et al., Eur. Phys. J. 22 (2001) 443) for the generation of amorphous semiconducting materials, to amorphize aluminum and an aluminum-nitrogen alloy. We report radial distribution functions (RDFs) and specific atomic structures of periodic amorphous/liquid cubic supercells of 108 atoms with a volume of (12.1485 Å)3, generated using the Harris functional.

Keywords

Amorphous metallic systemsLiquid metallic systemsa-AlNl-AlNmetallic glassesRadial Distribution Functions
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 848: Symposium FF – Solid-State Chemistry of Inorganic Materials V , 2004 , FF9.29
Copyright
Copyright © Materials Research Society 2005

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References

REFERENCES

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