Browsing by Author "Sanjeev Kumar Mishra"

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Theoretical Investigation of Structure, Dynamics and Entropy Correlation in Liquid Fe–Al Alloys
(Springer, 2023) Raj Kumar Mishra; C. Lalnuntluanga; Sanjeev Kumar Mishra
Chemical ordering through two microscopic functions namely concentration-concentration fluctuation as k tends to zero, SCC(0 ) and the Warren-Cowley ordering parameter, α′ have been theoretically investigated in Fe–Al melts as function of Al concentration under pair wise square-well (SW) potential function. In view of ordering phenomena in melts, partial and total structure functions, g(r) and self and mutual diffusion coefficients have been theoretically formulated and computed at different compositions of Al in Fe–Al melts. Total structure factor obtained using SW potential function at four compositions of Al are in good agreement with X-ray data obtained by Roik et al. Excess entropy in melts has been determined using computed values of transport coefficients and Dzugutov scaling law. Stokes–Einstein (SE) relation is modified by substituting hydrodynamic radius by nearest neighbor distance in pair correlation function. Validity of the SE relation was examined by comparing theoretically obtained data of viscosity coefficients with experimental values and correlated with excess entropy of the melts obtained through two body approximation. Various physico-chemical properties of industrially important Fe–Al alloys have been reported to establish their correlation with microscopic structure functions. © 2022, The Minerals, Metals & Materials Society and ASM International.