Determining the Structural Properties of HfO2 Utilizing Reactive Force Fields
Abstract
The miniaturization of the MOS transistor and associated infrastructure on chip create the demand for ever thinner gate oxides.Hafnia, HfO2, satisfies most of the requirements. This work focuses on structural properties of different phases of hafnia utilizing recently developed EAM+QEQ interatomic potentials. Here a combination of classical MD simulations, fist principle MD, high-energy x-ray and neutron diffraction to benchmark the interatomic potentials in the high temperature stable liquid and low-density amorphous solid states of hafnia. Results obtained from computational simulations revealed that an average Hf-O coordination number of about 7 exists in both the liquid and amorphous nanoparticle. The liquid shows a broad distribution of Hf-Hf interactions, while the formation of low-density amorphous nanoclusters can reproduce the sharp split peak in the Hf-Hf partial pair distribution function observed in experiment. The agglomeration of amorphous nanoparticles is associated with the formation of both edge-sharing and corner-sharing of HfO6,7which resembles of that observed in the monoclinic phase.
This research used resources of the ALCF, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357.- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- 2018
- Bibcode:
- 2018APS..MARP08014G