Path-integral simulation of ice Ih: The effect of pressure

Abstract

The effect of pressure on structural and thermodynamic properties of ice Ih has been studied by means of path-integral molecular dynamics simulations at temperatures between 50 and 300 K. Interatomic interactions were modeled by using the effective q-TIP4P/F potential for flexible water. Positive (compression) and negative (tension) pressures have been considered, which allowed us to approach the limits for the mechanical stability of this solid water phase. We have studied the pressure dependence of the crystal volume, bulk modulus, interatomic distances, atomic delocalization, and kinetic energy. The spinodal point at both negative and positive pressures is derived from the vanishing of the bulk modulus. For P < 0, the spinodal pressure changes from -1.38 to -0.73 GPa in the range from 50 to 300 K. At positive pressure the spinodal is associated to ice amorphization, and at low temperatures is found between 1.1 and 1.3 GPa. Quantum nuclear effects cause a reduction of the metastability region of ice Ih.

12 pages, 9 figures

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• Nuclear quantum effects in water
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Cited by in corpus (8)

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• Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III
• Quantum Nature of the Hydrogen Bond from Ambient Conditions down to Ultra-low Temperatures
• High-density amorphous ice: A path-integral simulation
• Path-integral simulation of ice VII: Pressure and temperature effects
• Water at negative pressure: Nuclear quantum effects
• Elastic properties of silicene: Spinodal instabilities
• Structure of high-pressure supercooled and glassy water