Abstract
The evolution of the atomic structures and diffusivity of liquid transition metals with increasing temperature has been studied here using molecular dynamics. An analysis of Honeycutt and Andersen (HA) Indices indicates that relatively low order atomic clusters of rhombohedra-related structures increase with an increase in temperature. The results illustrate that the distortion in the local structural order with a predominant rhombohedra character enhances the diffusivity in liquid metals. The excess entropy approximated by the two-body contribution increases with the distortion of the local structural order traced by the HA Indices. The relationship between the excess entropy and the reduced diffusion coefficient supports the universal scaling law proposed by M. Dzugutov. The calculated diffusivities were compared with predictions of four diffusion models. The temperature dependence of the diffusivity cannot be described by the Arrhenius Law, the moving oscillator model or the free volume model but rather by the density fluctuation model with the square proportionality of temperature.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
