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26 April 2024 |
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Solid helium at high pressure: A path-integral Monte Carlo simulation | | Carlos P. Herrero
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8 Jun 2006 | | Journal: | J. Phys.: Condens. Matter 18, 3469 (2006) | | Subject: | Statistical Mechanics; Materials Science | | 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. | | Source: | arXiv, cond-mat/0606204 | | Services: | Forum | Review | PDF | Favorites | |
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