| 1. |
- Belonoshko, Anatoly B., et al.
(author)
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High-pressure melting of MgSiO3
- 2005
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In: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 94:19
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Journal article (peer-reviewed)abstract
- The melting curve of MgSiO3 perovskite has been determined by means of ab initio molecular dynamics complemented by effective pair potentials, and a new phenomenological model of melting. Using first principles ground state calculations, we find that the MgSiO3 perovskite phase transforms into post perovskite at pressures above 100 GPa, in agreement with recent theoretical and experimental studies. We find that the melting curve of MgSiO3, being very steep at pressures below 60 GPa, rapidly flattens on increasing pressure. The experimental controversy on the melting of the MgSiO3 perovskite at high pressures is resolved, confirming the data by Zerr and Boehler.
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| 2. |
- Belonoshko, Anatoly B., et al.
(author)
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Molybdenum at High Pressure and Temperature : Melting from Another Solid Phase
- 2008
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In: Physical review letters / publ. by the American Physical Society. ; 100:13, s. 135701-
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Journal article (peer-reviewed)abstract
- The Gibbs free energies of bcc and fcc Mo are calculated from first principles in the quasiharmonic approximation in the pressure range from 350 to 850 GPa at room temperatures up to 7500 K. It is found that Mo, stable in the bcc phase at low temperatures, has lower free energy in the fcc structure than in the bcc phase at elevated temperatures. Our density-functional-theory-based molecular dynamics simulations demonstrate that fcc melts at higher than bcc temperatures above 1.5 Mbar. Our calculated melting temperatures and bcc-fcc boundary are consistent with the Mo Hugoniot sound speed measurements. We find that melting occurs at temperatures significantly above the bcc-fcc boundary. This suggests an explanation of the recent diamond anvil cell experiments, which find a phase boundary in the vicinity of our extrapolated bcc-fcc boundary.
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| 3. |
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| 4. |
- Belonoshko, Anatoly, et al.
(author)
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Xenon melting: Density functional theory versus diamond anvil cell experiments
- 2006
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In: Physical Review B Condensed Matter. - : American Physical Society. - 0163-1829 .- 1095-3795. ; 74:5, s. 054114-
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Journal article (peer-reviewed)abstract
- We performed two-phase ab initio density functional theory based molecular dynamics simulations of Xe melting and demonstrated that, contrary to claims in the recent literature, the pressure dependence of the Xe melting curve is consistent with the corresponding-states theory as well as with the melting curve obtained earlier from classical molecular dynamics with a Xe pair potential. While at low pressure the calculated melting curve is in perfect agreement with reliable experiments, our calculated melting temperatures at higher pressures are inconsistent with those from the most recent diamond anvil cell experiment. We discuss a possible explanation for this inconsistency.
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| 5. |
- Cricchio, F., et al.
(author)
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High-pressure melting of lead
- 2006
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 73:14
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Journal article (peer-reviewed)abstract
- The melting curve of the hexagonal close-packed (hcp) phase of lead (Pb) has been determined over a wide pressure range using both ab initio molecular dynamics (AIMD) simulations and classical molecular dynamics (CMD) employing an effective pair potential. The AIMD simulations are based on a density functional theory (DFT) in the generalized gradient approximation (GGA). The Pb melting curve, constructed using a well-established theoretical scheme, is in excellent agreement with the AIMD results. Our calculated equation of state (EOS) of hcp Pb is in excellent agreement with experimental data up to 40 GPa. Our melting curve agrees very well with melting temperatures obtained in both shock-wave and diamond-anvil cell (DAC) experiments, but at higher pressures our curve lies between the two data sets.
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| 6. |
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| 7. |
- Mikhaylushkin, A. S., et al.
(author)
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Mikhaylushkin et al. Reply
- 2008
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In: Physical Review Letters. - 0031-9007 .- 1079-7114. ; 101:4, s. 049602-
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Journal article (peer-reviewed)
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| 8. |
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