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000824857 1001_ $$0P:(DE-Juel1)142526$$aFinkeldei, S.$$b0$$eCorresponding author
000824857 245__ $$aComposition dependent order-disorder transition in Nd$_{x}$Zr$_{1−x}$O$_{2−0.5x}$ pyrochlores: A combined structural, calorimetric and ab initio modeling study
000824857 260__ $$aAmsterdam [u.a.]$$bElsevier Science$$c2017
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000824857 520__ $$aThe order-disorder phase transition in the NdxZr1−xO2−0.5x system is studied by complementary techniques which include wet chemical synthesis of a series of compositions with various Nd/Zr ratios with the final annealing at 1873 K, X-ray diffraction, oxide melt solution calorimetry and ab initio thermodynamic modeling. Our structural data indicate the transition from ordered to disordered pyrochlore at x ∼0.31 at a temperature of 1873 K. Our calorimetric data show a transition enthalpy of ∼30 kJ/mol, which corresponds to an entropy of disordering of ∼16 J/K/mol. The latter value is significantly smaller than the configurational entropy of transition computed under the assumption of complete disorder in a fluorite phase, indicating a substantial degree of order remaining in the fluorite phase at the temperature of synthesis. The considered phases are computed ab initio using a series of special quasi-random structures that emulate the complete or partial disorder. The results of our calculations and thermodynamic modeling are in good agreement with the measured lattice parameters, the Nd content at the order-disorder transition, and the measured formation and transformation enthalpies. Thus our combined experimental and modeling results provide valuable insight into the disordering of this pyrochlore phase and of other pyrochlore materials.
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000824857 536__ $$0G:(DE-Juel1)jiek61_20131101$$aInvestigation of the new materials for safe management of high level nuclear waste. (jiek61_20131101)$$cjiek61_20131101$$fInvestigation of the new materials for safe management of high level nuclear waste.$$x1
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000824857 536__ $$0G:(DE-Juel1)jara0039_20121101$$aTowards controlled QCD transport coefficients (jara0039_20121101)$$cjara0039_20121101$$fTowards controlled QCD transport coefficients$$x3
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000824857 7001_ $$0P:(DE-Juel1)159378$$aKegler, Ph.$$b1
000824857 7001_ $$0P:(DE-Juel1)137024$$aKowalski, Piotr$$b2$$eCorresponding author
000824857 7001_ $$0P:(DE-Juel1)130414$$aSchreinemachers, C.$$b3
000824857 7001_ $$0P:(DE-Juel1)144040$$aBrandt, F.$$b4
000824857 7001_ $$0P:(DE-Juel1)130329$$aBukaemskiy, Andrey$$b5
000824857 7001_ $$0P:(DE-Juel1)144348$$aVinograd, Victor$$b6
000824857 7001_ $$0P:(DE-Juel1)156345$$aBeridze, G.$$b7
000824857 7001_ $$0P:(DE-HGF)0$$aShelyug, A.$$b8
000824857 7001_ $$0P:(DE-HGF)0$$aNavrotsky, A.$$b9
000824857 7001_ $$0P:(DE-Juel1)130324$$aBosbach, D.$$b10
000824857 773__ $$0PERI:(DE-600)2014621-8$$a10.1016/j.actamat.2016.11.059$$gVol. 125, p. 166 - 176$$p166 - 176$$tActa materialia$$v125$$x1359-6454$$y2017
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