a density functional theory study on the deformation behaviors of fe-si-b metallic glasses密度泛函理论研究fe-si-b金属玻璃的变形行为.pdfVIP

Int. J. Mol. Sci. 2012, 13, 10401-10409; doi:10.3390/ijms130810401 OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 /journal/ijms Article A Density Functional Theory Study on the Deformation Behaviors of Fe-Si-B Metallic Glasses Guang-Ping Zheng Department of Mechanical Engineering, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong; E-Mail: mmzheng@.hk; Tel.: +852 Fax: +852 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 1. Introduction Metallic glasses are non-crystalline alloys with many attractive mechanical properties such as high fracture toughness,