1. Shock compression of crystalline TeO2 to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations.
- Author
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Weck, Philippe F. and Kim, Eunja
- Subjects
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MOLECULAR dynamics , *DENSITY functional theory , *PHASE space , *VELOCITY , *ATMOSPHERIC temperature - Abstract
The shock response of fully-dense and porous crystalline tellurium dioxide (TeO 2) to the high-pressure and high-temperature fluid regime was investigated within the framework of density functional theory with Mermin's generalization to finite temperatures. The principal and porous shock Hugoniot curves were predicted from canonical ab initio molecular dynamics (AIMD) simulations, with the phase space sampled along isotherms up to 80 000 K, for densities ranging from ρ = 3 to 17 g/cm 3. The polymorphs investigated are α - Te O 2 paratellurite (P 4 1 2 1 2), Te O 2 cotunnite (P n m a), and Te O 2 post-cotunnite (P 2 1 / m). Based on the discontinuity found in the calculated U s − u p slope of TeO 2 post-cotunnite at a shock velocity of U s ≃ 8.35 km/s and a particle velocity of u p ≃ 3.64 km/s, the shock melting temperature and pressure are predicted to be ≃ 6500 K and ≃ 170 GPa. Results from the AIMD simulations are in line with the static compression data of Te O 2 paratellurite and cotunnite, and with the recent shock Hugoniot data for single-crystal α - Te O 2 for pressures up to 85 GPa, obtained using the inclined-mirror method and the velocity interferometer system for any reflector combined with powder gun and two-stage light-gas gun. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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