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The stability of organic solar cells is strongly affected by the morphology of the photoactive layers, whose separated crystalline and/or amorphous phases are kinetically quenched far from their thermodynamic equilibrium during the production process. The evolution of these structures during the lifetime of the cell remains poorly understood. In this paper, a phase-field simulation framework is proposed, handling liquid-liquid demixing and polycrystalline growth at the same time in order to investigate the evolution of crystalline immiscible binary systems. We find that initially, the nuclei trigger the spinodal decomposition, while the growing crystals quench the phase coarsening in the amorphous mixture. Conversely, the separated liquid phases guide the crystal growth along the domains of high concentration. It is also demonstrated that with a higher crystallization rate, in the final morphology, single crystals are more structured and form percolating pathways for each material with smaller lateral dimensions.
We present thermodynamic relationships between the free energy of the phase-field crystal (PFC) model and thermodynamic state variables for bulk phases under hydrostatic pressure. This relationship is derived based on the thermodynamic formalism for
Molecular dynamics simulations of the temperature dependent crystal growth rates of the salts, NaCl and ZnS, from their melts are reported, along with those of a number of pure metals. The growth rate of NaCl and the FCC-forming metals show little ev
The atomic displacements associated with the freezing of metals and salts are calculated by treating crystal growth as an assignment problem through the use of an optimal transport algorithm. Converting these displacements into time scales based on t
We consider the modification of the Cahn-Hilliard equation when a time delay process through a memory function is taken into account. We then study the process of spinodal decomposition in fast phase transitions associated with a conserved order para
A new model of crystal growth is presented that describes the phenomena on atomic length and diffusive time scales. The former incorporates elastic and plastic deformation in a natural manner, and the latter enables access to times scales much larger