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Int. J. Mol. Sci. 2012, 13(8), 10401-10409; doi:10.3390/ijms130810401

A Density Functional Theory Study on the Deformation Behaviors of Fe-Si-B Metallic Glasses

Department of Mechanical Engineering, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong
Received: 4 June 2012 / Revised: 3 August 2012 / Accepted: 13 August 2012 / Published: 21 August 2012
(This article belongs to the Special Issue Advances in Density Functional Theory)
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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. View Full-Text
Keywords: density functional theory; molecular dynamics; metallic glasses; defects in solids density functional theory; molecular dynamics; metallic glasses; defects in solids
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Zheng, G.-P. A Density Functional Theory Study on the Deformation Behaviors of Fe-Si-B Metallic Glasses. Int. J. Mol. Sci. 2012, 13, 10401-10409.

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