4 papers
Atomic-scale phase-field modeling with dopants: Stochastic self-consistent harmonic approximation with fractional site occupancy
Kairi Masuda, Yu Kumagai
Phase-field modeling has achieved great success in predicting pattern formation in materials, such as the formation of ferroelectric domains. However, because it is typically based…
Atomic-scale phase-field modeling for 2D ferroelectrics including non-Gaussian fluctuations
Kairi Masuda, Yu Kumagai
Atomic-scale phase-field modeling extends the phase-field framework down to the level of individual atoms by treating the probability density of atomic vibrations as a field variab…
On-demand phase-field modeling: Three-dimensional Landau energy for HfO2 through machine learning
Yusuke Tamura, Kairi Masuda, Yu Kumagai
The unexpected emergence of ferroelectricity in HfO2 at reduced dimensions has attracted considerable attention, as it provides a pathway toward the realization of ultrasmall ferro…
Atomic-scale phase-field modeling with universal machine learning potentials
Kairi Masuda, Yu Kumagai
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussia…