Two-Phase Solid-Liquid Coexistence of Ni, Cu, and Al by Molecular Dynamics Simulations using the Modified Embedded-Atom Method

Abstract

The two-phase solid-liquid coexisting structures of Ni, Cu, and Al are studied by molecular dynamics (MD) simulations using the second nearest-neighbor (2NN) modified-embedded atom method (MEAM) potential. For this purpose, the existing 2NN-MEAM parameters for Ni and Cu were modified to make them suitable for the MD simulations of the problems related to the two-phase solid-liquid coexistence of these elements. Using these potentials, we compare calculated low-temperature properties of Ni, Cu, and Al, such as elastic constants, structural energy differences, vacancy formation energy, stacking fault energies, surface energies, specific heat and thermal expansion coefficient with experimental data. The solid- liquid coexistence approach is utilized to accurately calculate the melting points of Ni, Cu, and Al. The MD calculations of the expansion in melting, latent heat and the liquid structure factor are also compared with experimental data. In addition, the solid-liquid interface free energy and surface anisotropy of the elements are determined from the interface fluctuations, and the predictions are compared to the experimental and computational data in the literature..

Department(s)

Materials Science and Engineering

Research Center/Lab(s)

Center for High Performance Computing Research

Keywords and Phrases

Aluminum; Free energy; Interfacial energy; Liquids; Melting; Molecular dynamics; Nickel; Solidification; Specific heat; Temperature; Thermal expansion; MEAM; Modified embedded atom methods; Molecular dynamics simulations; Solid-liquid; Solid-liquid coexistence; Stacking fault energies; Thermal expansion coefficients; Vacancy formation energies; Phase interfaces

International Standard Serial Number (ISSN)

1359-6454

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2015 Elsevier Ltd, All rights reserved.

Publication Date

01 Mar 2015

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