Brno University of Technology

A high-dimensional neural network potential for finite-temperature phenomena in NiTi martensite

We present a high-dimensional neural network potential (HDNNP) for the martensitic phase of the NiTi shape-memory alloy trained to density functional theory (DFT) data. A central aspect of this work is the systematic validation of the potential with respect to the underlying DFT reference method for key properties gove...