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New Approaches to the Computer Simulation of Amorphous Alloys: A Review
Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Ciudad Universitaria, Apartado Postal 70-360, Mexico, D.F. 04510, Mexico
Facultad de Ciencias, Universidad Nacional Autónoma de Mexico, Ciudad Universitaria, Apartado Postal 70-542, Mexico, D.F. 04510, Mexico
Programa de Ingeniería Molecular, IMP, Eje Central Lázaro Cárdenas 152, Mexico, D.F. 07730, Mexico
School of Materials Science and Engineering, Harbin Institute of Technology, Harbin, Heilongjiang 150001, China
* Author to whom correspondence should be addressed.
Received: 12 March 2011; Accepted: 2 April 2011 / Published: 13 April 2011
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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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.
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.
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.