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

International Journal of Molecular Sciences

关键词: density functional theory;    molecular dynamics;    metallic glasses;    defects in solids;   

DOI  :  10.3390/ijms130810401

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2012 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.