Ab-initio melting curve and principal Hugoniot of tantalum
نویسندگان
چکیده
منابع مشابه
Ab-initio melting curve and principal Hugoniot of tantalum
We report first principles calculations of the melting curve and principal Hugoniot (P − V curve) of body centered cubic (bcc) tantalum in the pressure range 0-300 GPa. A description of lattice dynamics and thermal properties of bcc Ta using finite temperature density functional theory (DFT) is presented. The approach works within the projector augmented wave (PAW) implementation of DFT and exp...
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We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0 − 400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the “reference coexistence” technique to overcome uncertainties inherent in earlier DFT calculations of the melting curve of Mo. Our calculated melting curve agrees well with experi...
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The melting curve of the face-centered cubic ~fcc! phase of aluminum has been determined from 0 to ;150 GPa using first-principles calculations of the free energies of both the solid and liquid. The calculations are based on density functional theory within the generalized gradient approximation using ultrasoft Vanderbilt pseudopotentials. The free energy of the harmonic solid has been calculat...
متن کاملMelting curve of tantalum from first principles
S. Taioli,1 C. Cazorla,2,3 M. J. Gillan,2,3 and D. Alfè1,2,3 1Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom 2Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom 3London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom Received 2 Fe...
متن کاملAb initio melting curve of molybdenum by the phase coexistence method.
Ab initio calculations of the melting curve of molybdenum for the pressure range 0-400 GPa are reported. The calculations employ density functional theory (DFT) with the Perdew-Burke-Ernzerhof exchange-correlation functional in the projector augmented wave (PAW) implementation. Tests are presented showing that these techniques accurately reproduce experimental data on low-temperature body-cente...
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ژورنال
عنوان ژورنال: Journal of Physics: Conference Series
سال: 2008
ISSN: 1742-6596
DOI: 10.1088/1742-6596/121/1/012010