Grand canonical generative diffusion model for crystalline phases and grain boundaries

no code implementations • 28 Aug 2024 • Bo Lei, Enze Chen, Hyuna Kwon, Tim Hsu, Babak Sadigh, Vincenzo Lordi, Timofey Frolov, Fei Zhou

The diffusion model has emerged as a powerful tool for generating atomic structures for materials science.

Twin-Boundary Structural Phase Transitions in Elemental Titanium

no code implementations • 10 Mar 2021 • Mohammad S. Hooshmand, Ruopeng Zhang, Yan Chong, Enze Chen, Timofey Frolov, David L. Olmsted, Andrew M. Minor, Mark Asta

Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin boundaries (TBs).

Materials Science

Predicting phase behavior of grain boundaries with evolutionary search and machine learning

1 code implementation • 31 Jul 2017 • Qiang Zhu, Amit Samanta, Bingxi Li, Robert E. Rudd, Timofey Frolov

The study of grain boundary phase transitions is an emerging field until recently dominated by experiments.

Materials Science