Theoretical studies of thermodynamic properties of condensed matter under high temperature and high pressure

Abstract: Based on first-principles calculations coupled with theclassical mean-field potential approach. A wide range ofthermodynamic properties have been studied. This includesambient condition properties, 300-K equation of state,shock-wave Hugoniot, reduction of shock-wave data, highpressure melting, anharmonic e.ects and etc. The elements Na,Al, Cu, Th, Be, U, Au and W together with the compound MgO havebeen taken as prototype systems.The approach is also attempted to go beyond the standardphonon theory by making a precise solution for high anomalousphonon modes for some transition metals. The H point phonon ofMo and theT1 N point and the ? point oscillations of Zr arestudied in detail.