Free-energy calculations and the melting point of Al

by: J Mei, JW Davenport

Physical Review B, Vol. 46, No. 1. (1 July 1992), 21.

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Abstract

The temperature dependence of the Gibbs free energies of crystalline and liquid aluminum have been calculated using the embedded-atom method with molecular dynamics. The resulting thermodynamic melting point T m is 800 K; about 130 K below the experimental value. From the simulation; the free energy of the crystalline phase was obtained by thermodynamic integration methods; while the liquid free energy was calculated by choosing the ideal gas as the reference system. Crystal-liquid interface simulations at zero pressure and several temperatures above and below T m have been carried out. Melting and freezing processes were observed.

@article{Mei92, abstract = {The temperature dependence of the Gibbs free energies of crystalline and liquid aluminum have been calculated using the embedded-atom method with molecular dynamics. The resulting thermodynamic melting point T m is 800 K; about 130 K below the experimental value. From the simulation; the free energy of the crystalline phase was obtained by thermodynamic integration methods; while the liquid free energy was calculated by choosing the ideal gas as the reference system. Crystal-liquid interface simulations at zero pressure and several temperatures above and below T m have been carried out. Melting and freezing processes were observed.}, author = {Mei, J. and Davenport, J. W. }, citeulike-article-id = {2150934}, doi = {10.1103/PhysRevB.46.21}, journal = {Physical Review B}, keywords = {eam, free\_energy, molecular\_dynamics}, month = {July}, number = {1}, pages = {21+}, posted-at = {2007-12-20 10:02:10}, priority = {2}, publisher = {American Physical Society}, title = {Free-energy calculations and the melting point of Al}, url = {http://dx.doi.org/10.1103/PhysRevB.46.21}, volume = {46}, year = {1992} }

RIS record

TY - JOUR ID - Mei92 L3 - citeulike-article-id:2150934 TI - Free-energy calculations and the melting point of Al JF - Physical Review B VL - 46 IS - 1 SP - 21 PB - American Physical Society N2 - The temperature dependence of the Gibbs free energies of crystalline and liquid aluminum have been calculated using the embedded-atom method with molecular dynamics. The resulting thermodynamic melting point T m is 800 K; about 130 K below the experimental value. From the simulation; the free energy of the crystalline phase was obtained by thermodynamic integration methods; while the liquid free energy was calculated by choosing the ideal gas as the reference system. Crystal-liquid interface simulations at zero pressure and several temperatures above and below T m have been carried out. Melting and freezing processes were observed. KW - eam KW - free_energy KW - molecular_dynamics AU - Mei, J AU - Davenport, JW PY - 1992/07/01/ UR - http://dx.doi.org/10.1103/PhysRevB.46.21 ER -

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