Solid helium at high pressure: A path-integral Monte Carlo simulation

TL;DR

This study uses path-integral Monte Carlo simulations to analyze the thermodynamic properties of solid helium under high pressure, providing insights into isotopic effects, energy ratios, and validating previous models against experimental data.

Contribution

It presents new PIMC simulation results for solid helium at high pressures, extending understanding of its equation of state and vibrational energies across a wide parameter range.

Findings

Equation of state agrees with experimental data at room temperature.

Kinetic energy exceeds vibrational potential energy, with a ratio of about 1.4 at low pressures.

The energy ratio approaches 1 as pressure increases, indicating harmonic behavior.

Abstract

Solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in the isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one to study the temperature and pressure dependences of isotopic effects on the crystal volume and vibrational energy in a wide parameter range. The obtained equation of state at room temperature agrees with available experimental data. The kinetic energy, E_k, of solid helium is found to be larger than the vibrational potential energy, E_p. The ratio E_k/E_p amounts to about 1.4 at low pressures, and decreases as the applied pressure is raised, converging to 1, as in a harmonic solid. Results of these simulations have been compared with those yielded by previous path integral simulations in the NVT ensemble. The validity range of earlier approximations is discussed.