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https://doi.org/10.1103/physre...
Article . 2020 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2019
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Quadrupole arrangements and the ground state of solid hydrogen

Authors: Sebastiaan van de Bund; Graeme J. Ackland;

Quadrupole arrangements and the ground state of solid hydrogen

Abstract

The electric quadrupole-quadrupole ($\mathcal{E}_{qq}$) interaction is believed to play an important role in the broken symmetry transition from Phase I to II in solid hydrogen. To evaluate this, we study structures adopted by purely classical quadrupoles using Markov Chain Monte Carlo simulations of fcc and hcp quadrupolar lattices. Both undergo first-order phase transitions from rotationally ordered to disordered structures, as indicated by a discontinuity in both quadrupole interaction energy ($\mathcal{E}_{qq}$) and its heat capacity. Cooling fcc reliably induced a transition to the P$a3$ structure, whereas cooling hcp gave inconsistent, frustrated and $c/a$-ratio-dependent broken symmetry states. Analysing the lowest-energy hcp states using simulated annealing, we found P$6_3/m$ and P$ca2_1$ structures found previously as minimum-energy structures in full electronic structure calculations. The candidate structures for hydrogen Phases III-V were not observed. This demonstrates that $\mathcal{E}_{qq}$ is the dominant interaction determining the symmetry breaking in Phase II. The disorder transition occurs at significantly lower temperature in hcp than fcc, showing that the $\mathcal{E}_{qq}$ cannot be responsible for hydrogen Phase II being based on hcp.

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United Kingdom
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Keywords

Condensed Matter - Materials Science, Statistical Mechanics (cond-mat.stat-mech), Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, cond-mat.stat-mech, cond-mat.mtrl-sci, Condensed Matter - Statistical Mechanics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
11
Top 10%
Average
Top 10%
Green
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