Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/16947
Title: A density functional theory study on the deformation behaviors of Fe-Si-B metallic glasses
Authors: Zheng, GP 
Keywords: Defects in solids
Density functional theory
Metallic glasses
Molecular dynamics
Issue Date: 2012
Publisher: Molecular Diversity Preservation International (MDPI)
Source: International journal of molecular sciences, 2012, v. 13, no. 8, p. 10401-10409 How to cite?
Journal: International journal of molecular sciences 
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.
URI: http://hdl.handle.net/10397/16947
ISSN: 1661-6596
EISSN: 1422-0067
DOI: 10.3390/ijms130810401
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