Kinetics of reaction with water vapor and ab initio study of titanium beryllide

Abstract Beryllium is one of the candidate materials of the neutron multiplier in the tritium-breeding blanket. Titanium beryllides such as Be 12 Ti are known to have advantages over beryllium from the perspectives of higher melting point, lower chemical reactivity, lower swelling and so forth. The reaction of titanium beryllides with water vapor was investigated. The sample disks of Be 12 Ti were exposed to an argon gas with 10 000 ppm of water vapor, and the sample temperature was raised to 1000 °C. However, the chaotic breakaway reaction was not observed. The kinetics of oxidation on the surface of Be 12 Ti by water vapor was investigated using a model differential equation, and the reaction constant was quantified. Furthermore, to know the electron state in Be 12 Ti, ab initio calculations of quantum chemistry were performed using CRYSTAL 98. The structure optimization of Be 12 Ti crystal was attempted, and an electron density map was generated.