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.