Strain-induced elastic moduli softening and associated fcc↔bcc transition in iron

Lai, W. S.; Zhao, X. S.
November 2004
Applied Physics Letters;11/8/2004, Vol. 85 Issue 19, p4340
Academic Journal
Using molecular dynamics calculations we demonstrate that with decreasing the thickness of ultrathin body-centered-cubic (bcc) α-Fe film with (001) surfaces, the biaxial strain results in first bcc(001)→face-centered-cubic (fcc) (001) transition along the inverse Bain path due to softening of C33, and then fcc(001)→bcc(011) because of shear modulus vanishing along fcc <110> directions. For the bulk fcc γ-Fe, the tensile biaxial strain along the Bain path transforms fcc (001) into bcc (001) with fcc<110>∥bcc<100>, while compressive strain results in shear instability, in agreement with recent ab initio calculations.


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