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|Title:||A Monte Carlo simulation of B-site order-disorder transformation in Pb(Sc1/2Ta1/2)O3 triggered by mechanical activation||Authors:||Gao, X.S.
|Issue Date:||23-Sep-2002||Citation:||Gao, X.S., Lim, J., Xue, J.M., Wang, J.-S., Liu, J.-M., Wang, J. (2002-09-23). A Monte Carlo simulation of B-site order-disorder transformation in Pb(Sc1/2Ta1/2)O3 triggered by mechanical activation. Journal of Physics Condensed Matter 14 (37) : 8639-8653. ScholarBank@NUS Repository. https://doi.org/10.1088/0953-8984/14/37/301||Abstract:||Order-disorder transformation triggered by mechanical activation in a perovskite structure was observed in Pb(Sc1/2Ta1/2)O3; it is simulated using a Monte Carlo algorithm, based on the competition between mechanical activation leading to disordering and the thermal diffusion recovering the ordering. The time evolution of the long-range order (LRO) from an initial ordered state shows a steady decrease at the initial stage and then becomes more or less stabilized over a prolonged period; while from the disordered initial state, LRO increases first and then stabilizes at a similar end value. Thermal diffusion is the dominant process at relatively high temperatures, leading to the disorder-to-order transformation. The effect of mechanical activation becomes significant and results in order-to-disorder transformation at relatively low temperatures. Both the mechanical activation intensity and the vacancy migration energy exert an impact on the degree of ordering and the order-disorder transformation temperature at low temperatures. Snapshot images of the simulation demonstrate the competition between thermal diffusion and mechanical activation, which refines the domain size.||Source Title:||Journal of Physics Condensed Matter||URI:||http://scholarbank.nus.edu.sg/handle/10635/104716||ISSN:||09538984||DOI:||10.1088/0953-8984/14/37/301|
|Appears in Collections:||Staff Publications|
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