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

作者：Zheng Guang Ping^*

来源：International Journal of Molecular Sciences, 2012, 13(8): 10401-10409.

DOI：10.3390/ijms130810401

• density functional theory
• molecular dynamics
• metallic glasses
• defects in solids

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.

• 出版日期2012-8
• 单位香港理工大学