Thermophysical Modeling of Novel Machinable Ceramic Materials

摘要

We worked on ab-initio calculation on Max-Phases materials in two directions: (1) Electronic structures of high pressures phases: Our efforts have been directed to ab-initio calculation of Max phases at ambient and high pressure conditions. In particular, continuing our work in Ti3Sio.5Ge05, we have performed electronic structure calculation in series MAX, in particular Ti2GaN. (2) Surface properties of Max phases: One of our goals in the present project was the determination of the electronic and bonding properties of surfaces in Ti-based MAX phases. In particular, we are interested in the surfaces properties like oxidation and corrosion as well as their relative strengths. In order to do that, we (i) Find the most stable terminations of Ti3SiC: along the (001) direction, (ii) Study the stability of the most stable terminations at high temperatures; (iii) Study the oxidative evolution of the most stable terminations after the exposure to O2 and H2O at high temperatures.