HCP to omega martensitic phase transformation pathway in pure Zr

We investigate a direct transformation mechanism for the pressure driven alpha ->omega martensitic transformation in pure Zr as described by Silcock [2]. A systematic study of coupled atomic shuffles and strains evaluates alpha ->omega transformation energy-landscape. The calculated change in enthalpy along this transformation path as a function of pressure shows decrease in enthalpy barrier with increase of pressure. We find the ab-initio nudged elastic band barriers at 0 K for this pathway is 68 meV/atom.