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The 27th AIRAPT International Conference on High Pressure Science and Technology
Abstract

Oral


The golden pressure scale studied by first principles calculations

Authors:
Mingfeng Tian (IAPCM - Institute of Applied Physics and Computational mathmatics) ; Haifeng Liu (IAPCM - Institute of Applied Physics and Computational mathmatics) ; Haifeng Song (IAPCM - Institute of Applied Physics and Computational mathmatics)

Abstract:

Golden is an important pressure scale material. The electronic structure and total energy of Au has been studied by combining density functional theory with the Gutzwiller variation approach (LDA + Gutzwiller). From which we got the equilibrium volume, bulk modulus and EOS of Au, under 100 GPa our results are quite consistent with experiments, and our results got agreement with other theoretical results in the range from 100 GPa to 500 GPa. We studied the high pressure phase transitions in Au, got the fcc transforming to hcp at 750 GPa,  and the hcp transforming to bcc at 1385 GPa¡£By further providing a newly finite temperature generalization of the LDA + G method (using the mean-field potential approach), the entropy contributed by electronic quasiparticles and lattice vibration both included, from which we extension the pressure scale of Au up to 1000 K and 1000 GPa.