Research

Prediction of heterostructural decomposition via density functional theory (DFT): when energetics drive structural transitions

Viskupová, Katarína et al. Heterostructural decomposition in V1-xWxB2-Δ films induced by B deficiency. Materialia (2025): 102351

Transition metal diborides show great potential for industrial applications. To tune their mechanical and electrical properties, we need detailed understanding of the structure. DFT calculations can help us with predictions, as well as explaining the observed structural phenomena. In this study on V_1-ₓWₓB₂_-Δ films, we used DFT to show that boron deficiency promotes a separation into hexagonal VB₂ and orthorhombic WB regions observed by transmission electron microscopy. The DFT calculation further revealed that the decomposition is driven by different affinities of the binary V-B and W-B systems to boron vacancies.   

This approach — based on first-principles modelling of structural stability — is part of the expertise we offer to partners seeking advanced material insights, design guidance, or predictive evaluation.