The structural correlation and mechanical properties in amorphous hafnium oxide under pressure

The classical molecular dynamics (MD) technique was used to investigate the atomistic structure of amorphous hafnium oxide (HfO2) under pressure. The local atomic structure and the liquid-solid transition of HfO2 were analyzed for the pair radical distribution functions, bond angle distributions and coordination number. The simulation reveals that although the fractions of structural units HfOx and OHfy strongly change with the density, the partial bond angle distributions of these structural units are almost identical for all constructed models. This result has enabled us to establish a relationship between the bond angle distributions and the fractions of structural units.