Disorder viscosity correction approach to calculate spinodal temperature and wavelength
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2026
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866912903590838272 |
|---|---|
| author | Divilov, Simon Eckert, Hagen Hotz, Nico Campilongo, Xiomara Curtarolo, Stefano |
| author_facet | Divilov, Simon Eckert, Hagen Hotz, Nico Campilongo, Xiomara Curtarolo, Stefano |
| contents | Spinodal decomposition, a key mechanism to 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2602_13190 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Disorder viscosity correction approach to calculate spinodal temperature and wavelength Divilov, Simon Eckert, Hagen Hotz, Nico Campilongo, Xiomara Curtarolo, Stefano Materials Science Spinodal decomposition, a key mechanism to 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. |
| title | Disorder viscosity correction approach to calculate spinodal temperature and wavelength |
| topic | Materials Science |
| url | https://arxiv.org/abs/2602.13190 |