A Molecular Dynamics Study of an hcp-to-fco Martensitic Transformation and Its Crystallographic Correlation in a Ti Lattice, upon Dissolution of Cu Atoms

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A hexagonal close-packed to face-centered orthorhombic (hcp-to-fco) transformation in a Ti lattice, upon dissolution of Cu atoms, is observed by molecular dynamics simulations based on a proven realistic many-body Cu–Ti potential. It was found that the phase transformation takes place through two main simultaneous actions, i.e., lattice elongation along the $\langle 2\bar{1}\bar{1}0\rangle$ close-packed directions and relative movement or slide between adjacent close-packed planes along the $\langle 01\bar{1}0\rangle$ directions. By analyzing the crystallographic relationship between the hcp, bcc (body-centered cubic), and fco structures, it is proposed that the phase transformation occurs through a reverse mechanism, for the body-centered cubic to hexagonal closed-packed (bcc-to-hcp) phase transformation, together with lattice constant adjustments.
2010-10-15