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First-Principles Simulations of Lithium Melting: Stability of the bcc Phase Close to Melting

Hernandez, ER; Rodriguez-Prieto, A; Bergara, A; Alfe, D; (2010) First-Principles Simulations of Lithium Melting: Stability of the bcc Phase Close to Melting. PHYS REV LETT , 104 (18) , Article 185701. 10.1103/PhysRevLett.104.185701. Green open access

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Abstract

We report large-scale first-principles simulations of melting of four different phases of Li at pressures ranging from 0 to 50 GPa. We find excellent agreement with existing experimental data at low pressures, and confirm that above 10 GPa the melting line develops a negative slope, in parallel to what occurs for Na at 30 GPa. Surprisingly, our results indicate that the melting temperature of the bcc phase is always higher than that of fcc Li, suggesting the intriguing possibility of the existence of a narrow field of bcc stability separating the fcc and liquid phases, as predicted by Alexander and McTague [Phys. Rev. Lett. 41, 702 (1978)].

Type: Article
Title: First-Principles Simulations of Lithium Melting: Stability of the bcc Phase Close to Melting
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevLett.104.185701
Publisher version: http://dx.doi.org/10.1103/PhysRevLett.104.185701
Language: English
Additional information: © 2010 The American Physical Society
Keywords: INITIO MOLECULAR-DYNAMICS, DENSE LITHIUM, METRIC-TENSOR, SODIUM, PRESSURE, SUPERCONDUCTIVITY, CURVE, TRANSITIONS, POTASSIUM, ALGORITHM
UCL classification: UCL
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
URI: https://discovery.ucl.ac.uk/id/eprint/1305175
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