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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; in revised form: 3 August 2012 / Accepted: 13 August 2012 / Published: 21 August 2012
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: density functional theory; molecular dynamics; metallic glasses; defects in solids
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MDPI and ACS Style
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.
Zheng G-P. A Density Functional Theory Study on the Deformation Behaviors of Fe-Si-B Metallic Glasses. International Journal of Molecular Sciences. 2012; 13(8):10401-10409.
Zheng, Guang-Ping. 2012. "A Density Functional Theory Study on the Deformation Behaviors of Fe-Si-B Metallic Glasses." Int. J. Mol. Sci. 13, no. 8: 10401-10409.