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