Dynamics and Structure of Molten Neodymium Titanate
Abstract
Binary rare earth titanates can be vitrified using levitation melt quenching, and their glasses are promising for optical applications. To better understand their thermophysical properties and dynamics, we have used molecular dynamics (MD) and empirical potential structure refinement (EPSR) to simulate molten neodymium titanate, 83TiO₂–17Nd₂O₃. The models are compared with high‐energy synchrotron X‐ray diffraction of the melt structure over 1060–1960 K and thermophysical property measurements of electrostatically levitated droplets over 1500–2200 K. As temperature increases, the network periodicity increases and the correlation length decreases, both in monotonic trends that suggest continuous structural evolution through the melt and supercooled liquid regimes. At 1900 K, the mean Ti–O and Nd–O coordination numbers are 5.8(5) and 6.7(5), compared to the glass, 5.72(6) and 7.70(26). The equilibrium melting point is measured as 1860(20) K, over 100 K higher than previous estimates. Viscosity data from MD are in good agreement with experimental measurements. The dynamic propensity of Nd is similar to that of the network‐forming Ti, suggesting that Nd does not participate as a conventional modifier. The viscosity of this fragile liquid is likely controlled by the breaking of cation–oxygen bonds and rearrangements of Ti–O polyhedra.
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BibTeX
@article{wilke2026dynamics,
title = {{Dynamics and Structure of Molten Neodymium Titanate}},
author = {Stephen Wilke and Collin Wilkinson and Chris Benmore and Daniel R. Neuville and Richard Weber},
journal = {Journal of the American Ceramic Society},
year = {2026},
month = may,
doi = {10.1111/jace.70870},
url = {https://hal.science/hal-05844328v1},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Dynamics and Structure of Molten Neodymium Titanate
AU - Stephen Wilke
AU - Collin Wilkinson
AU - Chris Benmore
AU - Daniel R. Neuville
AU - Richard Weber
PY - 2026
DA - 2026/05/26
JO - Journal of the American Ceramic Society
DO - 10.1111/jace.70870
UR - https://hal.science/hal-05844328v1
AB - Binary rare earth titanates can be vitrified using levitation melt quenching, and their glasses are promising for optical applications. To better understand their thermophysical properties and dynamics, we have used molecular dynamics (MD) and empirical potential structure refinement (EPSR) to simulate molten neodymium titanate, 83TiO₂–17Nd₂O₃. The models are compared with high‐energy synchrotron X‐ray diffraction of the melt structure over 1060–1960 K and thermophysical property measurements of electrostatically levitated droplets over 1500–2200 K. As temperature increases, the network periodicity increases and the correlation length decreases, both in monotonic trends that suggest continuous structural evolution through the melt and supercooled liquid regimes. At 1900 K, the mean Ti–O and Nd–O coordination numbers are 5.8(5) and 6.7(5), compared to the glass, 5.72(6) and 7.70(26). The equilibrium melting point is measured as 1860(20) K, over 100 K higher than previous estimates. Viscosity data from MD are in good agreement with experimental measurements. The dynamic propensity of Nd is similar to that of the network‐forming Ti, suggesting that Nd does not participate as a conventional modifier. The viscosity of this fragile liquid is likely controlled by the breaking of cation–oxygen bonds and rearrangements of Ti–O polyhedra.
SN - 0002-7820
SN - 1551-2916
ER -