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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate

We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTi⁢O3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional theory data with modern machine learning techniques. Our simulations demonstrate that the transition has a strong order-disorder character, in agreement with diffraction experiments, and provide fresh insight into the approach to equilibrium across the phase transition. We find that the emergence and disappearance of the macroscopic polarization is driven by dipolar switching at the nanometer scale. We also computed the infrared optical absorption spectra in both the ferroelectric and the paraelectric phases, finding good agreement with the experimental Raman frequencies. Often, the almost ideal displacive character of the soft mode detected by Raman scattering in the paraelectric phase has been contrasted with the order-disorder character of the transition suggested by diffraction experiments. We settle this issue by showing that the soft mode coexists with a strong Debye relaxation associated with thermal disordering of the dipoles. The Debye relaxation feature is centered at zero frequency and appears near the transition temperature in both the ferroelectric and the paraelectric phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Measuring the impact ionization and charge trapping probabilities in SuperCDMS HVeV phonon sensing detectors

A 0.93 g 1×1×0.4 cm 3 SuperCDMS silicon HVeV detector operated at 30 mK was illuminated by 1.91 eV photons using a room temperature pulsed laser coupled to the cryostat via fiber optic. In this work, the detector’s response under a variety of specific operating conditions was used to study the detector leakage current, charge trapping, and impact ionization in the high-purity Si substrate. The measured probabilities for a charge carrier in the detector to undergo charge trapping (0.713±0.093%) or cause impact ionization (1.576±0.110%) were found to be nearly independent of bias polarity and charge-carrier type (electron or hole) for substrate biases of ±140 V.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗