Exploring the mechanism of phase transitions between the hexagonal close-packed and the cuboidal structures

2025/02/13 by Andrés Robles‐Navarro, Robles-Navarro, Andres, S. Barry Cooper +5
Materials Science · Engineering · #Quasicrystal Structures and Properties #Material Science and Thermodynamics #Advanced Theoretical and Applied Studies in Material Sciences and Geometry

paper · pdf · doi:10.48550/arxiv.2502.09828

Abstract

By introducing appropriate lattice parameters for a bi-lattice smoothly connecting the hexagonal close-packed (hcp) with the cuboidal structures, namely the body-centered (bcc) and the face centered cubic (fcc) lattices, we were able to map out the minimum energy path for a Burgers-Bain type of phase transition. We demonstrate that for three different models applied, i.e. the kissing hard-sphere model, the Lennard-Jones potential, and density functional theory for metallic lithium, the direct transition path is always from hcp to fcc with a separate path leading from fcc to bcc. This solves, at least for the models considered here, a long-standing controversy of whether or not fcc acts as an intermediate phase in martensitic type of phase transitions.

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