4 papers
Revealing low-energy surfaces of multinary compounds by controlling surface coordination environments
Weihang Xie, Harshan Reddy Gopidi, Zhengyu Liu +5
When modeling surfaces of multinary compounds, conventional cleavage planes often cut through strongly bonded polyhedra, resulting in unphysical surface energies. Here, we introduc…
Building atomistic models of heterointerfaces with optimal transport
Yuxuan Tang, Keith T. Butler
Heterogeneous interfaces underpin technologies from microelectronics to energy conversion and storage, but their configurational complexity precludes exhaustive first-principles sc…
Conditional Generative Models Enable Targeted Exploration of MAX Phase Design Space
Jamie Swain, Cyprien Bone, Matthew T. Darby +2
MAX phases (MAX), precursors to MXenes, span a vast compositional space, motivating efficient computational screening for synthesisable candidates. We employ CrystaLLM$…
Materials Informatics Across the Length Scales
Jamal Abdul Nasir, Hamide Kavak, Oguzhan Der +8
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural ch…