- Conference date: 3–7 December 2012
- Location: Indian Institute of Technology, Bombay, Mumbai, India
We investigate a direct transformation mechanism for the pressure driven α→ω martensitic transformation in pure Zr as described by Silcock . A systematic study of coupled atomic shuffles and strains evaluates α→ω 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.
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