UCL logo

UCL Discovery

UCL home » Library Services » Electronic resources » UCL Discovery

Nuclear quantum effects on the high pressure melting of dense lithium

Feng, Y; Chen, J; Alfè, D; Li, X-Z; Wang, E; (2015) Nuclear quantum effects on the high pressure melting of dense lithium. The Journal of Chemical Physics , 142 (6) , Article 064506. 10.1063/1.4907752. Green open access

[img]
Preview
PDF
1.4907752.pdf
Available under License : See the attached licence file.

Download (4MB)

Abstract

Using a self-developed combination of the thermodynamic integration and the ab initio path-integral molecular dynamics methods, we quantitatively studied the influence of nuclear quantum effects (NQEs) on the melting of dense lithium at 45 GPa. We find that although the NQEs significantly change the free-energies of the competing solid and liquid phases, the melting temperature (T m) is lowered by only ∼15 K, with values obtained using both classical and quantum nuclei in close proximity to a new experiment. Besides this, a substantial narrowing of the solid/liquid free-energy differences close to T m was observed, in alignment with a tendency that glassy states might form upon rapid cooling. This tendency was demonstrated by the dynamics of crystallization in the two-phase simulations, which helps to reconcile an important conflict between two recent experiments. This study presents a simple picture for the phase diagram of lithium under pressure. It also indicates that claims on the influence of NQEs on phase diagrams should be carefully made and the method adopted offers a robust solution for such quantitative analyses.

Type: Article
Title: Nuclear quantum effects on the high pressure melting of dense lithium
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4907752
Publisher version: http://dx.doi.org/10.1063/1.4907752
Language: English
Additional information: © 2015 AIP Publishing LLC
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/1463453
Downloads since deposit
222Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item