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Calculation of the equation of state of fcc Au from first principles
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-7788-6127
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 5Article in journal (Refereed) Published
Abstract [en]

The electron and phonon contributions to the free energy of gold are calculated from a first-principles method. From the free energy the equation of state (EOS) along with the shock Hugoniot with initial conditions at ambient pressure and room temperature are calculated. The results show good agreement with the corresponding experimental EOS and Hugoniot up to compressions of V/V-0=0.65-i.e., up to the solid-liquid phase transition in the Hugoniot. Optimal agreement between experiment and theory is obtained after a small adjustment of the calculated equilibrium lattice constant to the experimental lattice constant. (the correction is of the order of a few percent). The current calculations are consistent with recent suggestions of an underestimation of the pressures obtained with the ruby pressure scale R-1 line.

Place, publisher, year, edition, pages
2006. Vol. 73, no 5
Keyword [en]
elastic constants, pressure gauge, gold, calibration, temperature, systems, ag, cu
Identifiers
URN: urn:nbn:se:kth:diva-15470DOI: 10.1103/PhysRevB.73.054110ISI: 000235668300034Scopus ID: 2-s2.0-33644547361OAI: oai:DiVA.org:kth-15470DiVA: diva2:333511
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Delin, Anna

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