4 papers
AlloyVAE: A generative model for complex probabilistic field-to-field relationships in alloys
Ningyu Yan, Zhuocheng Xie, Kai Guo +3
The inherent compositional heterogeneity of multi-principal element alloys (MPEAs) gives rise to complex, spatially varying mechanical fields that cannot be uniquely determined fro…
Chemically tailored planar defect phases in the Ta-Fe μ-phase
Christina Gasper, Nisa Ulumuddin, Siyuan Zhang +5
Intermetallics often exhibit complex crystal structures, which give rise to intricate defect structures that critically influence their mechanical and functional properties. Despit…
First-Principles Insights into the Site Occupancy of Ta-Fe-Al C14 Laves Phases
Nisa Ulumuddin, Sandra Korte-Kerzel, Zhuocheng Xie
This study investigates the site occupancy preferences of Al in Ta(FeAl) Laves phases using first-principles calculations, covering Al concentrations from 0 to 50 a…
Predicting Grain Boundary Segregation in Magnesium Alloys: An Atomistically Informed Machine Learning Approach
Zhuocheng Xie, Achraf Atila, Julien Guénolé +3
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empi…