Simulation Data for "Sub-nanosecond structural dynamics of the martensitic transformation in Ni-Mn-Ga"

The research combines time-resolved X-ray diffraction with molecular dynamics (MD) simulations using machine-learned force fields (ML-FF) trained on density functional theory (DFT) data. A key objective is to determine the fundamental speed limits of martensitic transformations, quantify the competing roles of temperature and thermal stress, and assess how microstructural distortions and substrate constraints affect transformation kinetics.

The simulations provide atomistic dynamics that complement experimental observations, revealing that large lattice distortions necessitate collective atomic displacement, fundamentally limiting transformation speeds on the picosecond timescale.