News
Using a hybrid molecular dynamics/Monte Carlo approach, we simulated segregation behavior at finite temperatures, identifying grain boundary structural transitions, particularly the varied fraction and morphology of topologically close-packed grain boundary phases. The outcomes of this collaboration with colleagues from the RWTH Aachen and TU Bergakademie Freiberg, offer crucial insights into basal-textured grain boundary segregation and phase formation. The manuscript is now available: Ganguly et al., Grain boundary segregation spectrum in basal-textured Mg alloys: From solute decoration to structural transition, Acta Materialia 283 (2025) 120556 [open access].
We are pleased to present our work at the Journées de la Matière Condensée (JMC) in Marseille in the "NN2 - Mechanics at the nano-scale" mini-symposium. Fatim-Zahra Mouhib will present her work on Understanding dislocation - grain boundary interactions by quasi in-situ nanoindentation and electron channeling imaging at the example of a tensile twin boundary in MgY, on Oct. 30th. Yen Fred Woguem will present his work on The role of grain boundaries on plasticity in hexagonal crystals: an atomistically informed discrete dislocation dynamic study, on Oct. 31st.
We will be attending the 11th International Conference on Multiscale Materials Modeling (MMM) that is being held in Prague, September 22-27, 2024. Houssam Kharouji, Joé Petrazoller, Vincent Taupin and Julien Guénolé will present studies spanning a wide range approaches and aspects in materials modeling.
Could dislocation density fields be an appropriate medium for the decription of crystal defects in both atomistic and continuum simulations? Our new paper demonstrate that even large-angle grain boundaries can be represented with this metric: Kharouji et al., Atomistic to continuum mechanics description of crystal defects with dislocation density fields: Application to dislocations and grain boundaries, International Journal of Plasticity 177 (2024) 103990 [open access].
Choosing an appropriate semi-empirical potential is a fundamental aspect of any atomistic simulation. Here, we assess the capabilities of semi-empirical potentials (EAM and MEAM type) to model defects in magnesium and its alloys during atomistic simulations. The manuscript is now available: Wang et al. Defects in magnesium and its alloys by atomistic simulation: Assessment of semi-empirical potentials, Computational Materials Science 240 (2024) 113025 [open access].