The melting curve of iron from quantum mechanics calculations
نویسندگان
چکیده
منابع مشابه
The melting curve of iron from quantum mechanics calculations
The high-pressure melting curve of iron is of major importance to the Earth’s sciences, as it provides a close estimate of the temperature of the Earth’s core. Despite being studied experimentally for more than a decade and, more recently, using theoretical quantum mechanics techniques, there are still large discrepancies between different groups. In this article, we will describe our theoretic...
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Ab initio techniques based on density functional theory in the projector-augmented-wave implementation are used to calculate the free energy and a range of other thermodynamic properties of liquid iron at high pressures and temperatures relevant to the Earth’s core. The ab initio free energy is obtained by using thermodynamic integration to calculate the change of free energy on going from a si...
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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: Journal of Physics and Chemistry of Solids
سال: 2004
ISSN: 0022-3697
DOI: 10.1016/j.jpcs.2003.12.014