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Title: A density functional theory study on the deformation behaviors of Fe-Si-B metallic glasses
Authors: Zheng, GP 
Issue Date: 2012
Source: International journal of molecular sciences, Aug. 2012, v. 13, no. 8, p. 10401-10409
Abstract: Density functional theory has been employed to investigate the deformation behaviors of glassy Fe-Si-B model systems prepared by ab initio molecular dynamics. The atomistic deformation defects which are closely related to the local dilation volumes or excess volumes and unstable bonding have been systematically analyzed. It has been found that the icosahedral structures are relatively stable under shear deformation until fracture occurs. Plastic flow is indicated by interruption of percolating icosahedral structures, caused by unstable Fe-Si bonding of p-s hybridization in nature.
Keywords: Defects in solids
Density functional theory
Metallic glasses
Molecular dynamics
Publisher: Molecular Diversity Preservation International (MDPI)
Journal: International journal of molecular sciences 
ISSN: 1661-6596
EISSN: 1422-0067
DOI: 10.3390/ijms130810401
Rights: © 2012 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
The following publication Zheng, G. P. (2012). A density functional theory study on the deformation behaviors of Fe-Si-B metallic glasses. International Journal of Molecular Sciences, 13(8), (Suppl. ), 10401-10409 is available athttps://dx.doi.org/10.3390/ijms130810401
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