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First-principles simulations of direct coexistence of solid and liquid aluminum

Alfe, D; (2003) First-principles simulations of direct coexistence of solid and liquid aluminum. PHYS REV B , 68 (6) , Article 064423. 10.1103/PhysRevB.68.064423. Green open access

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Abstract

First-principles calculations based on density-functional theory, with generalized gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminum in direct coexistence at zero pressure. Simulations have been carried out on systems containing up to 1000 atoms for 15 ps. The points on the melting curve extracted from these simulations are in very good agreement with previous calculations, which employed the same electronic structure method but used an approach based on the explicit calculation of free energies [L. Vocadlo and D. Alfe, Phys. Rev. B 65, 214105 (2002)].

Type: Article
Title: First-principles simulations of direct coexistence of solid and liquid aluminum
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.68.064423
Keywords: 1ST-ORDER PHASE-TRANSITIONS, INITIO MOLECULAR-DYNAMICS, TOTAL-ENERGY CALCULATIONS, WAVE BASIS-SET, MELTING CURVE, EARTHS CORE, PSEUDOPOTENTIALS, SILICON, POINT, QUASI
UCL classification: UCL
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
URI: https://discovery.ucl.ac.uk/id/eprint/8715
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