Thermodynamics of FCC metals at melting point in one-mode phase-field crystals model


We present the quantification procedure of one-mode phase-field crystals (1PFC) model for face-centered cubic (fcc) materials for the first time and apply this procedure to study thermodynamics of Ni, Cu, Al and Pb at the melting point (MP). We use our recently proposed reformulation of 1PFC that facilitates the quantification procedure of PFC for different materials (Nourian-Avval and Asadi, 2017). First, we calculate the phase diagram of 1PFC using a fast semi-analytical approach by defining the density of the considered crystals using all the non-vanishing density wave vectors and numerically calculating the corresponding free energy; e.g., we consider one, three and four non-vanishing density wave vectors for, respectively, body-centered cubic (bcc), fcc, and hexagonal close-packed (hcp) materials in 1PFC model. Then, we quantify 1PFC for solidification/melting simulations of Ni, Cu, Al, and Pb using an iterative procedure. We calculate representative materials properties including elastic constants, coexisting solid and liquid densities, and latent heat using their derived analytical relations and compare them with their experimental/computational counterparts. Finally, we use the quantified 1PFC model in computational simulations to determine the solid-liquid interface free energy for the considered fcc materials.

Publication Title

Computational Materials Science