Generalized boundary conditions in a thermodynamic model of ferroic materials
Phys. Rev. B 113, 174110 – Published 15 May, 2026
DOI: https://doi.org/10.1103/zkrx-xb8x
Abstract
Accurate characterization of thermodynamic phases and domain structures is crucial for the engineering of polar-textured thin-film electronic devices. In an improvement to the phase prediction, a Landau-Ginzburg-Devonshire thermodynamic model of ferroic materials is extended to generalized elastic and electromagnetic boundary conditions. The proposed mathematical framework allows for the implementation of a modular computational model which can analyze composite systems with solid solutions, multiple material layers, and domain structures. The model is applied to epitaxially constrained solid solutions of barium and strontium titanates, with the results illustrating the similarity in the evolution of the single-domain and polydomain ferroelectric phases across a wide range of material compositions. In the applications where barium titanate is placed near a phase boundary, further refinement of the characterization of the boundary can be achieved with the inclusion of the inequality of domain sizes and the tilting of the domain wall within the computational model.
