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On the Debye-Waller factor of hexagonal ice: a computer simulation study.

Hideki Tanaka1, Udayan Mohanty

  • 1Department of Chemistry, Faculty of Science, Okayama University, 3-1-1 Tsushima-naka, Okayama 700-8530, Japan.

Journal of the American Chemical Society
|July 4, 2002
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Summary
This summary is machine-generated.

Molecular dynamics simulations reveal unusual Debye-Waller factor behavior in hexagonal ice. Water molecules jump between lattice sites at higher temperatures, causing a distinct change in the DW factor slope around 200 K.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • The Debye-Waller (DW) factor quantifies the reduction in scattering intensity due to atomic vibrations.
  • Understanding the temperature dependence of the DW factor is crucial for interpreting experimental data of crystalline materials.
  • Proton disorder in hexagonal ice introduces complexities not fully captured by standard harmonic approximations.

Purpose of the Study:

  • To investigate the temperature dependence of the Debye-Waller (DW) factor in proton-disordered hexagonal ice using molecular dynamics (MD) simulations.
  • To explain the observed anomalous change in the DW factor slope around 200 K.
  • To elucidate the molecular mechanisms underlying the DW factor's behavior at varying temperatures.

Main Methods:

  • Molecular dynamics (MD) simulations were performed on 25 proton-disordered configurations of hexagonal ice, each containing 288 water molecules.
  • The TIP4P water model was employed to describe intermolecular interactions.
  • Simulations were run for at least 15 nanoseconds per configuration, followed by steepest descent energy minimization.

Main Results:

  • A distinct change in the slope of the DW factor was observed around 200 K, inconsistent with classical or quantum harmonic approximations.
  • Analysis of local energy minima revealed that water molecules transition between lattice sites via transient, non-lattice configurations.
  • These molecular motions, involving cooperative jumps, are responsible for the increased DW factor at higher temperatures.

Conclusions:

  • The unusual temperature dependence of the DW factor in hexagonal ice is attributed to jump-like motions of water molecules between locally stable configurations.
  • These dynamic processes, involving cooperative molecular movements, are key to understanding the material's behavior beyond simple harmonic approximations.
  • The findings provide insights into the complex dynamics of proton-disordered ice and its implications for scattering experiments.