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Structural and Electronic Properties of Cu64Zr36 BMG by ab initio Molecular Dynamics

Published online by Cambridge University Press:  25 January 2013

Jonathan Galván-Colín,
Ariel A. Valladares,
Alexander Valladares and
Renela M. Valladares
Jonathan Galván-Colín
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, México, D. F. 04510, México
Ariel A. Valladares
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Apartado Postal 70-360, México, D. F. 04510, México
Alexander Valladares
Affiliation:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-542, México, D. F. 04510, México
Renela M. Valladares
Affiliation:
Facultad de Ciencias, Universidad Nacional Autónoma de México, Apartado Postal 70-542, México, D. F. 04510, México
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Abstract

Much attention has been given to bulk metallic glasses (BMG) in recent years, particularly those based on binary alloys due to the simplicity of their atomic composition. Although efforts to understand the atomistic features that give rise to their exceptional properties have been made, the electronic and vibrational properties have been disregarded. We undertook the task of simulating the Cu64Zr36 glassy metal using a supercell with 108 atoms and a different simulational approach: the undermelt-quench approach [1]. The structure was characterized by means of the radial (pair) distribution function and the bond-angle distribution and the electronic density of states was calculated. We find that our results agree well with experimental data.

Keywords

alloymetalsimulation

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Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1517: Symposium KK – Complex Metallic Alloys , 2013, mrsf12-1517-kk05-03
Copyright
Copyright © Materials Research Society 2013

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References

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