Melting slope of MgO from molecular dynamics and density functional theory
arXiv:0911.5309 · doi:10.1063/1.3238548
Abstract
We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temperature of magnesium oxide at ambient pressure - a quantity for which a serious disagreement between theory and experiment has existed for almost 15 years. We find reasonable agreement with previous DFT results and with a very recent experimental determination of the slope. We pay particular attention to areas of possible weakness in theoretical calculations and conclude that the long-standing discrepancy with experiment could only be explained by a dramatic failure of existing density functionals or by flaws in the original experiment.
References in corpus (7)
- The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle
- The melting curve of MgO from first principles simulations
- How well do Car-Parrinello simulations reproduce the Born-Oppenheimer surface ? Theory and Examples
- Complementary approaches to the ab initio calculation of melting properties
- On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter
- Electron correlation and the phase diagram of Si
- A many-body interatomic potential for ionic systems: application to MgO