Atomistic Simulation of the Strain Driven Phase Transition in Pure Iron Thin Films Containing Twin Boundaries
YQ Jiang and BJ Wang and C Xu and JG Zhang, METALS, 10, 953 (2020).
Using molecular dynamics (MD) simulation, the strain-induced phase transitions in pure body-centered-cubic (bcc) iron (Fe) thin films containing twin boundaries (TBs) with different TB fractions and orientations are studied. Two groups of bcc thin films with different TB-surface orientation relationships are designed. In film group 1, the (112) 111 over bar TBs are perpendicular to the (111 over bar ) free surfaces, while the (112) 111 over bar TBs are parallel to the free surfaces in film group 2. We vary the TB numbers inserted into the films to study the effect of TB fraction on the phase transition. Biaxial strains are applied to the films to induce the bcc to close packed (cp) phase transition. The critical strain, at which the first phase transition takes place, decreases with the TB fraction increase in film group 1 with a perpendicular TB-surface orientation, while such a relationship is not observed in film group 2 with parallel TB-surface orientation. We focus on the free surface and TB as the nucleation positions of the new phase and the afterward growth. In addition, the dynamics of the phase transition is discussed. This work may help to understand the mechanism of phase transition in nanoscale or surface- dominant systems with pre-existing defects.
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