Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions
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چکیده
منابع مشابه
Thermodynamics of hexagonal-close-packed iron under Earth’s core conditions
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct ab initio methods over a wide range of pressures and temperatures relevant to the Earth’s core. The ab initio calculations are based on density-functional theory in the generalized-gradient approximation, and are performed using the projector augmented wave approach. Thermal excitation of ...
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E. Sola,1,2 J. P. Brodholt,1,2 and D. Alfè1,2,3,4 1Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom 2Materials Simulation Laboratory, University College London, Gower Street, London WC1E 6BT, United Kingdom 3Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom 4London Centre for Nanote...
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The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct ab initio methods over a wide range of pressures and temperatures relevant to the Earth’s core. The ab initio calculations are based on density-functional theory in the generalisedgradient approximation, and are performed using the projector augmented wave (PAW) approach. Thermal excitatio...
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The formation and strength of dislocations in the hexagonal closed packed material beryllium are studied through dislocation junctions and the critical stress required to break them. Dislocation dynamics calculations (using the code ParaDiS) of junction maps are compared to an analytical line tension approximation in order to validate our model. Results show that the two models agree very well....
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2001
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.64.045123