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The Structure of Liquid and Amorphous Hafnia

Gallington, Leighanne C ; Ghadar, Yasaman ; Skinner, Lawrie B ; Weber, J K Richard ; Ushakov, Sergey V ; Navrotsky, Alexandra ; Vazquez-Mayagoitia, Alvaro ; Neuefeind, Joerg C ; Stan, Marius ; Low, John J ; Benmore, Chris J

Materials, 2017-11, Vol.10 (11), p.1290 [Periódico revisado por pares]

Switzerland: MDPI AG

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Título:
The Structure of Liquid and Amorphous Hafnia
Autor: Gallington, Leighanne C ; Ghadar, Yasaman ; Skinner, Lawrie B ; Weber, J K Richard ; Ushakov, Sergey V ; Navrotsky, Alexandra ; Vazquez-Mayagoitia, Alvaro ; Neuefeind, Joerg C ; Stan, Marius ; Low, John J ; Benmore, Chris J
Assuntos: amorphous materials ; Amorphous structure ; Atomic interactions ; Atomic structure ; Computer simulation ; Density ; Distribution functions ; Hafnium oxide ; Laboratories ; Lasers ; liquid structure ; MATERIALS SCIENCE ; Molecular dynamics ; Nanoparticles ; Neutron diffraction ; Neutrons ; Sensors ; Silicon wafers ; Simulation ; X-ray diffraction ; X-rays
É parte de: Materials, 2017-11, Vol.10 (11), p.1290
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
National Science Foundation (NSF)
ANL Laboratory Directed Research and Development (LDRD) Program
USDOE Office of Science (SC), Basic Energy Sciences (BES)
AC02-06CH11357; 1506229
Descrição: 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 HfO polyhedra resembling that observed in the monoclinic phase.
Editor: Switzerland: MDPI AG
Idioma: Inglês

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The Structure of Liquid and Amorphous Hafnia

Gallington, Leighanne C ; Ghadar, Yasaman ; Skinner, Lawrie B ; Weber, J K Richard ; Ushakov, Sergey V ; Navrotsky, Alexandra ; Vazquez-Mayagoitia, Alvaro ; Neuefeind, Joerg C ; Stan, Marius ; Low, John J ; Benmore, Chris J

Switzerland: MDPI AG

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