Quantum-driven phase transition in ice described via an efficient Langevin approach

Yael Bronstein, Philippe Depondt, Fabio Finocchi, and Antonino Marco Saitta
Phys. Rev. B 89, 214101 – Published 2 June 2014

Abstract

The phase transition from ice VII to ice X under extreme pressures is an example where quantum proton delocalization coexists with classical thermal fluctuations. We investigate this transition, including quantum effects on the nuclear motion through adapted Langevin dynamics. This approach, which allows us to follow the semiclassical trajectories of protons, provides excellent agreement with experimental vibrational spectra indicating a transition pressure of about 65 GPa. Furthermore, we map the full dynamical problem onto a pressure-dependent, one-dimensional mean-field potential for the proton. By solving exactly the corresponding Schrödinger equation, we disentangle tunneling and quantum delocalization from classical thermal effects and identify the transition through the topological changes of the proton ground state and its susceptibility. The process is dominated by quantum effects even at ambient temperature and can be considered to be a paradigmatic case of a quantum-driven phase transition.

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  • Received 27 January 2014
  • Revised 20 May 2014

DOI:https://doi.org/10.1103/PhysRevB.89.214101

©2014 American Physical Society

Authors & Affiliations

Yael Bronstein1,2, Philippe Depondt1,2, Fabio Finocchi1,2, and Antonino Marco Saitta3,4

  • 1Sorbonne Universités, UPMC Université Paris 6, UMR 7588, INSP, F-75005 Paris, France
  • 2CNRS, UMR 7588, INSP, F-75005 Paris, France
  • 3Sorbonne Universités, UPMC Université Paris 6, UMR 7590, IMPMC, F-75005 Paris, France
  • 4CNRS, UMR 7590, IMPMC, F-75005 Paris, France

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Issue

Vol. 89, Iss. 21 — 1 June 2014

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