Crystal-Melt Interface Stresses: Atomistic Simulation Calculations for a Lennard-Jones Binary Alloy, Stillinger-Weber Si and Embedded Atom Method Ni

Published

September 30, 2007

Author(s)

Chandler A. Becker, J J. Hoyt, D Buta, M Asta

Abstract

Molecular-dynamics and Monte-Carlo simulations have been used to compute the crystal-melt interface stress (f) in a model Lennard-Jones (LF) binary alloy system, as well as for elemental Si and Ni modeled by many-body Stillinger-Weber and Embedded-Atom-Method (EAM) potentials, respectively. For the LJ alloys the interface stress in the (100) orientation was found to be negative and the f vs. composition behavior exhibits a slight negative deviation from linearity. For Stillinger-Weber Si a positive interface stress was found for both (100) and (111) interfaces: f(sub 100) 380 mJ/M(superscript 2) and f (sub 111) 300 mJ/m(superscript 2). The Si (100) and (111) interface stresses are roughly 80% and 65% of the value of the interfacial free energy (gamma), respectively. In EAM Ni we obtained f (sub 100) = 22 mJ/m(superscript 2), which is an order of magnitude lower than gamma. A qualitative explanation for the trends in f is discussed.

Citation

Physical Review E (Statistical, Nonlinear, and Soft Matter Physics)

Volume

75

Pub Type

Journals

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Keywords

embedded-atom method, interface stress, Lennard-Jones, molecular dynamics, monte-carlo, simulation, solid-liquid interfaces, Stillinger-Weber

Citation

Becker, C. , Hoyt, J. , Buta, D. and Asta, M. (2007), Crystal-Melt Interface Stresses: Atomistic Simulation Calculations for a Lennard-Jones Binary Alloy, Stillinger-Weber Si and Embedded Atom Method Ni, Physical Review E (Statistical, Nonlinear, and Soft Matter Physics), [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=853487 (Accessed October 20, 2025)