Materials 2011, 4(4), 716-781; doi:10.3390/ma4040716

New Approaches to the Computer Simulation of Amorphous Alloys: A Review

Received: 12 March 2011; Accepted: 2 April 2011 / Published: 13 April 2011
(This article belongs to the Special Issue Amorphous Alloys)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: In this work we review our new methods to computer generate amorphous atomic topologies of several binary alloys: SiH, SiN, CN; binary systems based on group IV elements like SiC; the GeSe2 chalcogenide; aluminum-based systems: AlN and AlSi, and the CuZr amorphous alloy. We use an ab initio approach based on density functionals and computationally thermally-randomized periodically-continued cells with at least 108 atoms. The computational thermal process to generate the amorphous alloys is the undermelt-quench approach, or one of its variants, that consists in linearly heating the samples to just below their melting (or liquidus) temperatures, and then linearly cooling them afterwards. These processes are carried out from initial crystalline conditions using short and long time steps. We find that a step four-times the default time step is adequate for most of the simulations. Radial distribution functions (partial and total) are calculated and compared whenever possible with experimental results, and the agreement is very good. For some materials we report studies of the effect of the topological disorder on their electronic and vibrational densities of states and on their optical properties.
Keywords: amorphous alloys; computational simulations; bulk metallic glasses; electronic structure; vibrational densities of states
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MDPI and ACS Style

Valladares, A.A.; Díaz-Celaya, J.A.; Galván-Colín, J.; Mejía-Mendoza, L.M.; Reyes-Retana, J.A.; Valladares, R.M.; Valladares, A.; Alvarez-Ramirez, F.; Qu, D.; Shen, J. New Approaches to the Computer Simulation of Amorphous Alloys: A Review. Materials 2011, 4, 716-781.

AMA Style

Valladares AA, Díaz-Celaya JA, Galván-Colín J, Mejía-Mendoza LM, Reyes-Retana JA, Valladares RM, Valladares A, Alvarez-Ramirez F, Qu D, Shen J. New Approaches to the Computer Simulation of Amorphous Alloys: A Review. Materials. 2011; 4(4):716-781.

Chicago/Turabian Style

Valladares, Ariel A.; Díaz-Celaya, Juan A.; Galván-Colín, Jonathan; Mejía-Mendoza, Luis M.; Reyes-Retana, José A.; Valladares, Renela M.; Valladares, Alexander; Alvarez-Ramirez, Fernando; Qu, Dongdong; Shen, Jun. 2011. "New Approaches to the Computer Simulation of Amorphous Alloys: A Review." Materials 4, no. 4: 716-781.

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