The Ab Initio Treatment of High-Pressure and High-Temperature Mineral Properties and Behavior

摘要: Ab initio techniques, mainly based on the implementation of quantum mechanics known as density functional theory (DFT), have now become widely used in investigation high-pressure and high-temperature properties materials. These techniques been proven reliable accurate such can be considered many cases complementary to experiments. Here, I will describe some ab that past study constituents Earth's interior. start discussion by briefly summarizing main ideas DFT, then, applications this technique evaluation a number static dynamic forming minerals. Low-temperature solids often studied using quasi-harmonic approximation, which sometimes retain high accuracy even at temperatures not too far from melting temperature. After brief introduction examples these theory-based studies provided. For temperature for liquids, approximation fails, how molecular dynamics technique, coupled with calculations thermodynamic integration scheme, it is possible compute both liquids. Examples application include calculation curves, transport properties, thermodynamics solutions improve our understanding core.