On the Phase Diagrams of 4He Adsorbed on Graphene and Graphite from Quantum Simulation Methods
| Autor: | Jeffrey M. McMahon, Thomas L. Badman |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Quantum fluid
Work (thermodynamics) Materials science quantum fluid General Chemical Engineering Quantum Monte Carlo Reference data (financial markets) Quantum simulator superfluid helium 02 engineering and technology 4He 01 natural sciences law.invention Inorganic Chemistry Superfluidity Supersolid quantum simulation methods law 0103 physical sciences lcsh:QD901-999 General Materials Science Statistical physics 010306 general physics graphene graphite phase diagram quantum solid supersolid quantum Monte Carlo Graphene 021001 nanoscience & nanotechnology Condensed Matter Physics lcsh:Crystallography 0210 nano-technology |
| Zdroj: | Crystals, Vol 8, Iss 5, p 202 (2018) Crystals; Volume 8; Issue 5; Pages: 202 |
| ISSN: | 2073-4352 |
| DOI: | 10.3390/cryst8050202 |
| Popis: | The ground-state phase diagrams of 4 He adsorbed on graphene and graphite are calculated using quantum simulation methods. In this work, a systematic investigation of the approximations used in such simulations is carried out. Particular focus is placed on the helium–helium (He–He) and helium–carbon (He–C) interactions, as well as their modern approximations. On careful consideration of other approximations and convergence, the simulations are otherwise (numerically) exact. The He–He interaction as approximated by a sum of pairwise potentials is quantitatively assessed. A similar analysis is made for the He–C interaction, but more thoroughly and with a focus on surface corrugation. The importance of many-body effects is discussed. Altogether, the results provide “reference data” for the considered systems. Using comparisons with experiments and first-principle calculations, conclusions are drawn regarding the quantitative accuracy of these modern approximations to these interactions. |
| Databáze: | OpenAIRE |
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