Disorder viscosity correction approach to calculate spinodal temperature and wavelength

Spinodal decomposition, a key mechanism of microstructure formation in materials, has long posed challenges for predictive modeling, due to the need for parameter-free approaches that accurately capture local energy landscapes. In this work, we propose an approach to predict spinodal behavior by introducing a disorder viscosity correction to bulk free energies computed from finite, small, representative cells. We approximate the energy penalty required to transition into a disordered state to enable the stabilization of locally concave bulk free energy regions — essential for interface formation — while suppressing long-range concentration fluctuations. This approximation circumvents the complexity of full ab initio parameterization of interfacial properties and is well-suited for high-throughput and machine-learning frameworks. Our approach captures the necessary physics underpinning spinodal kinetics, offering a scalable route to predict spinodal regions in compositionally complex and high-entropy materials.

Duke Scholars

Author Hagen Eckert Thomas Lord Department of Mechanical Engineering and Materia ...

Author Stefano Curtarolo Thomas Lord Department of Mechanical Engineering and Materia ...

Author Simon Divilov Thomas Lord Department of Mechanical Engineering and Materia ...

Author Nico Hotz Thomas Lord Department of Mechanical Engineering and Materia ...