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Quasi-aperiodic grain boundary phases of Σ5 tilt grain boundaries in refractory metals
Enze Chen, Timofey Frolov
We report new ground-state structures and phase transitions in 5[001] tilt grain boundaries (GBs) in body-centered cubic (BCC) refractory metals Nb, Ta, Mo, and W. 5 tilt GBs…
Grand canonical generative diffusion model for crystalline phases and grain boundaries
Bo Lei, Enze Chen, Hyuna Kwon +5
The diffusion model has emerged as a powerful tool for generating atomic structures for materials science. This work calls attention to the deficiency of current particle-based dif…
Topological grain boundary segregation transitions
Vivek Devulapalli, Enze Chen, Tobias Brink +2
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been sugge…
Grand canonically optimized grain boundary phases in hexagonal close-packed titanium
Enze Chen, Tae Wook Heo, Brandon C. Wood +2
Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent…