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Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA
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10.1063/1.2374892
/content/aip/journal/jcp/125/19/10.1063/1.2374892
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/19/10.1063/1.2374892

Figures

Image of FIG. 1.
FIG. 1.

Comparison of the theoretical and experimental variations of the ratio of hcp Mg at low pressure. (◆) GGA, (◇) LDA, and (×) experimental data of Ref. 12.

Image of FIG. 2.
FIG. 2.

The Einstein temperatures obtained from the ionic free energy of hcp Mg in the range of from the GGA calculation. The case represents a fit to the zero point energy only and is noticeably different. The case is only just distinguishable from the the lowest curve, which are the Einstein temperatures in the range of .

Image of FIG. 3.
FIG. 3.

Thermodynamic properties of hcp Mg [(—) GGA and (- - -) LDA]. (a) Volume expansion coefficient along the atmospheric isobar. (b) Room pressure isotherm. (c) Pressure along the Hugoniot. (d) Phonon dispersion at the equilibrium volume.

Image of FIG. 4.
FIG. 4.

The phonon dispersion of bcc Mg along the Brillouin zone symmetry directions at various atomic volumes [(—) GGA and (- - -) LDA]. (a) , (b) , and (c) (GGA) and (LDA).

Image of FIG. 5.
FIG. 5.

Phase diagram of Mg[(—) GGA and (- - -) LDA]. (◇) is the experimental melting curve of Errandonea et al. (Ref. 41), (◻) is the experimental hcp-bcc transition point measured by Olijnyk and Holzapfel (Ref. 10), (+) is the GPT hcp-bcc boundary calculation of Moriarty and Althoff (Ref. 11), and the shaded area represents the region investigated experimentally by Errandonea et al. (Ref. 12) in which no evidence for the bcc phase was found.

Tables

Generic image for table
Table I.

Comparison of theoretical equilibrium structural properties of hcp magnesium at with experimental RTP values. is the atomic volume, is the bulk modulus, is its pressure derivative, and is the cohesive energy per atom.

Generic image for table
Table II.

Comparison between calculation and experiment of various properties of Mg at RTP. is the density, is the isothermal bulk modulus, is its derivative with respect to pressure, is the constant pressure specific heat capacity, is the volume expansion coefficient, is the Einstein temperature, is the bulk sound speed, and is the thermodynamic Grüneisen parameter.

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/content/aip/journal/jcp/125/19/10.1063/1.2374892
2006-11-16
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/19/10.1063/1.2374892
10.1063/1.2374892
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