Shock compression of crystalline TeO2 to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations

Weck, Philippe Francis; Kim, Eunja

doi:10.1063/5.0235106

Title: Shock compression of crystalline TeO₂ to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations

Journal Article · 12 November 2024 · Journal of Applied Physics

DOI: https://doi.org/10.1063/5.0235106 · OSTI ID:2477491

^[1];

^[2]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Texas at El Paso, TX (United States)

The shock response of fully-dense and porous crystalline tellurium dioxide (TeO₂⁠) 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/cm³. The polymorphs investigated are α-TeO₂ paratellurite (⁠P4₁2₁2), TeO₂ cotunnite (⁠Pnma⁠), and TeO₂ post-cotunnite (⁠P2₁/m⁠). Based on the discontinuity found in the calculated U_s – u_p slope of TeO₂ post-cotunnite at a shock velocity of U_s ≃ 8.35km/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 TeO₂ paratellurite and cotunnite, and with the recent shock Hugoniot data for single-crystal α- TeO₂ 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.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 2477491

Report Number(s):: SAND--2024-15564J

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 18 Vol. 136; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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74 ATOMIC AND MOLECULAR PHYSICS
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Title: Shock compression of crystalline TeO2 to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations

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Title: Shock compression of crystalline TeO₂ to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations