Modeling shortrange orderingSRO in solutions建模的短程有序SRO解决方案.pptVIP

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Modeling shortrange orderingSRO in solutions建模的短程有序SRO解决方案.ppt

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Modeling shortrange orderingSRO in solutions建模的短程有序SRO解决方案

Modelingshort-range ordering(SRO) in solutions Arthur D. Pelton and Youn-Bae Kang Centre de Recherche en Calcul Thermochimique, Département de Génie Chimique, école Polytechnique P.O. Box 6079, Station Downtown Montréal, Québec H3C 3A7 Canada Enthalpy of mixing in liquid Al-Ca solutions. Experimental points at 680° and 765°C from [2]. Other points from [3]. Dashed line from the optimization of [4] using a Bragg-Williams model. Binary solution A-B Bragg-Williams Model (no short-range ordering) Enthalpy of mixing in liquid Al-Sc solutions at 1600°C. Experimental points from [5]. Thick line optimized [6] with the quasichemical model. Dashed line from the optimization of [7] using a BW model. Partial enthalpies of mixing in liquid Al-Sc solutions at 1600°C. Experimental points from [5]. Thick line optimized [6] with the quasichemical model. Dashed line from the optimization of [7] using a BW model. Calculated entropy of mixing in liquid Al-Sc solutions at 1600°C, from the quasichemical model for different sets of parameters and optimized [6] from experimental data. Associate Model A + B = AB ; wAS AB “associates” and unassociated A and B are randomly distributed over the lattice sites. Per mole of solution: Enthalpy of mixing for a solution A-B at 1000°C calculated from the associate model with the constant values of wAS shown. Configurational entropy of mixing for a solution A-B at 1000°C calculated from the associate model with the constant values of wAS shown. Quasichemical Model (pair approximation) A and B distributed non-randomly on lattice sites (A-A)pair + (B-B)pair = 2(A-B)pair ; wQM ZXA = 2 nAA + nAB ZXB = 2 nBB + nAB Z = coordination number nij = moles of pairs Xij = pair fraction = nij /(nAA + nBB + nAB) The pairs are distributed randomly over “pair sites” Enthalpy of mixing for a solution A-B at 1000°C calculated from the quasichemical model with the constant values of wQM shown with Z = 2. Configurational entropy of mixing for a solution A-B