Melting Curve of MgO from First-Principles Simulations
نویسندگان
چکیده
منابع مشابه
The melting curve of MgO from first principles simulations
First principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalised gradient corrections (GGA), and the projector augmented wave method, have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0 ≤ p ≤ 135 GPa. The calculated LDA zero pressure melting temperature is T m = 3110 ± 50 K, in goo...
متن کاملMelting curve of MgO from first-principles simulations.
First-principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalized gradient corrections (GGA), have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0 < or = p < or = 135 GPa. The calculated LDA zero pressure melting temperature is T(LDA)m = 3110 +/- 50 K, in good agreement with the expe...
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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...
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The melting curve for MgO was obtained using molecular dynamics and a non-empirical, many-body potential. We also studied premelting effects by computing the dynamical structure factor in the crystal on approach to melting. The melting curve simulations were performed with periodic boundary conditions with cells up to 512 atoms using the ab-initio Variational Induced Breathing (VIB) model. The ...
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The melting curve of Ni up to 100 GPa has been calculated using first-principles methods based on density functional theory (DFT). We used two complementary approaches: (i) coexistence simulations with a reference system and then free-energy corrections between DFT and the reference system, and (ii) direct DFT coexistence using simulation cells including 1000 atoms. The calculated zero pressure...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2005
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.94.235701