Structure and dynamics of undercooled FeNi

Abstract

Molecular dynamics simulation has been performed to explore the structural and dynamical properties of undercooled FeNi melt based on the embedded atom method (EAM), namely due to G. Bonny. The simulated partial pair correlation function (PPCF) and coordination number (CN) of liquid FeNi indicate that no stronger interaction of heterogenic atom pairs than those of the same atom pairs happen in melts. FeNi melt is close to an ideal mixing system without chemical short-range order (CSRO). The undercooled FeNi exhibits icosahedral short-range order (ISRO) that is reflected directly as a large number of 1551, 1541 bonded pairs as well as snapshot of icosahedron clusters. The mean squared displacement (MSD) and self diffusion coefficient of Fe and Ni is quite similar, which is consistent with the strong glass formation liquid of Ni36Zr64. Our work gives the detailed structure and dynamics information of undercooled FeNi melt.

Keywords:

• Icosahedral short-rang order
• FeNi undercooled liquid
• structure and dynamics relaxation
• molecular dynamics simulation

Acknowledgement

I thank National Science Foundation of Shandong Province (ZR2010EM030) and National Science Foundation of China (No. 51171091) for financial support.