Connecting the hexagonal closed packed structure with the cuboidal lattices: A Burgers-Bain type martensitic transformation for a Lennard-Jones solid derived from exact lattice summations

Abstract: The diffusionless martensitic phase transition from a hexagonal close-packed (hcp) arrangement to the face-centered close-packed (fcc) and subsequently the body-centered cubic (bcc) lattice is discussed for a Lennard-Jones solid. The associated lattice vectors to construct the underlying bi-lattice for a Burgers-Bain-type of transformation require a minimum of four parameters $(a,\alpha,\beta,\gamma=c/a)$ describing, beside the change in the base lattice parameters $a$ and $c$, the shear force acting on the hexagonal base plane through the parameter $\alpha$, and the sliding force of the middle layer in the original AB hexagonal packing arrangement through the parameter $\beta$. By optimizing the lattice parameters $a$ and $\beta$ for a $(n,m)$-Lennard-Jones potential, we obtain a simple two-dimensional picture for the complete Burgers-Bain-type hcp$\leftrightarrow$fcc$\leftrightarrow$bcc phase transition. From the generalized lattice vectors we were able to construct the corresponding lattice sums in terms of inverse power potentials applying fast converging Bessel function expansions using a Terras decomposition of the Epstein zeta function combined with a Van der Hoff-Benson expansion for the lattice sums. This allows the cohesive energy to be determined to computer precision for a Lennard-Jones solid. For six different combinations of $(n,m)$-Lennard-Jones potentials the energy $(\alpha,\gamma)$ hypersurface was then mapped out and studied in more detail. We show that for a Lennard-Jones model the minimum energy path is found to be a two-step hcp$\rightarrow$fcc$\rightarrow$bcc transition process. The lowest transition state in each case can be regarded as an upper limit to a hypothetical true minimum energy path out of the many possibilities in a hcp$\leftrightarrow$fcc$\leftrightarrow$bcc phase transition.