Theoretical studies of thermodynamic properties of condensed matter under high temperature and high pressure
2004 (English)Doctoral thesis, comprehensive summary (Other scientific)
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 ω point oscillations of Zr arestudied in detail.
Place, publisher, year, edition, pages
Stockholm: Materialvetenskap , 2004. , vii, 44 p.
IdentifiersURN: urn:nbn:se:kth:diva-3718ISRN: 91-7283-699-7ISBN: OAI: oai:DiVA.org:kth-3718DiVA: diva2:9558