Thermodynamics and Structural Properties of Ti3 SiC2 in Liquid Lead Coolant

Abstract

It has been investigated by molecular dynamics method the effect of oxygen injection for Ti3SiC2 corrosion inhibition when this material immersed into high temperature liquid lead coolant. The diffusion coefficient of Ti3SiC2 was determined from mean-squaredisplacement simulation data. The structures of Ti3SiC2 during corrosion inhibition using oxygen agent were observed by Ovito vizualisation code. The simulations have been done using the Moldy molecular dynamics code. Initial material structure as input of simulation generated by Atomsk, Packmol and VESTA codes based on “file 1520829.cif” format file that taken from the crystallography open database (CoD) website. It is from our work we can show that injecting oxygen with concentration about 0.15 – 0.19 wt%, it seems can stabilize the structure of Ti2SiC3 maximally.