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Materials 2017, 10(11), 1290; https://doi.org/10.3390/ma10111290

The Structure of Liquid and Amorphous Hafnia

1
X-ray Science Division, Argonne National Laboratory, Argonne, IL 60439, USA
2
Argonne Leadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439, USA
3
Peter A. Rock Thermochemistry Laboratory and NEAT ORU, University of California at Davis, Davis, CA 95616, USA
4
Chemical and Engineering Materials Division, Oak Ridge National Laboratory, Oak Ridge, TN 37830, USA
5
Global Security Sciences, Argonne National Laboratory, Argonne, IL 60439, USA
6
Computing, Environment and Life Sciences, Argonne National Laboratory, Argonne, IL 60439, USA
*
Author to whom correspondence should be addressed.
Received: 15 October 2017 / Revised: 1 November 2017 / Accepted: 2 November 2017 / Published: 10 November 2017
(This article belongs to the Special Issue Characterization of Amorphous Materials)
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Abstract

Understanding the atomic structure of amorphous solids is important in predicting and tuning their macroscopic behavior. Here, we use a combination of high-energy X-ray diffraction, neutron diffraction, and molecular dynamics simulations to benchmark the atomic interactions in the high temperature stable liquid and low-density amorphous solid states of hafnia. The diffraction results reveal an average Hf–O coordination number of ~7 exists in both the liquid and amorphous nanoparticle forms studied. The measured pair distribution functions are compared to those generated from several simulation models in the literature. We have also performed ab initio and classical molecular dynamics simulations that show density has a strong effect on the polyhedral connectivity. 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 condensed from the gas phase is associated with the formation of both edge-sharing and corner-sharing HfO6,7 polyhedra resembling that observed in the monoclinic phase. View Full-Text
Keywords: X-ray diffraction; neutron diffraction; molecular dynamics; liquid structure; amorphous materials; nanoparticles; hafnium oxide X-ray diffraction; neutron diffraction; molecular dynamics; liquid structure; amorphous materials; nanoparticles; hafnium oxide
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Gallington, L.C.; Ghadar, Y.; Skinner, L.B.; Weber, J.K.R.; Ushakov, S.V.; Navrotsky, A.; Vazquez-Mayagoitia, A.; Neuefeind, J.C.; Stan, M.; Low, J.J.; Benmore, C.J. The Structure of Liquid and Amorphous Hafnia. Materials 2017, 10, 1290.

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