From the 1 of 3 linked papers with an AI index.
3 papers
Synthesis of Ti2B2Clx MBenes in molten salts from theoretical and experimental perspectives
Rodrigo M. Ronchi, Emile Defoy, Andrejs Petruhins +11
The paper reports a molten‑salt method to convert Ti2InB2 into multilayer Ti2B2Clx MBene, combines experimental characterization with DFT calculations, and demonstrates its potenti…
Finetuning-Free Diffusion Model with Adaptive Constraint Guidance for Inorganic Crystal Structure Generation
Auguste de Lambilly, Vladimir Baturin, David Portehault +4
Generative diffusion models have emerged as powerful tools for the discovery of inorganic crystal structures, yet steering their sampling process toward user-defined physical and c…
Isostructural phase transition and equation of state of type-I and type-VIII metallic sodium borosilicide clathrates
M. Demoucron, S. Pandolfi, Y. Guarnelli +10
Electronic properties of silicon-based clathrates can be tuned by boron incorporation into the silicon cage network. Sodium borosilicides clathrate outstands with uncommon stoichio…