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.
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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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