Crystal-melt interface stresses: Atomistic simulation calculations for a Lennard-Jones binary alloy, Stillinger-Weber Si, and embedded atom method Ni

被引：20

作者：

Becker, C. A. ^{[1
]}

Hoyt, J. J. ^{[1
]}

Buta, D. ^{[1
]}

Asta, M. ^{[1
]}

机构：

[1] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA

来源：

PHYSICAL REVIEW E | 2007年 / 75卷 / 06期

关键词：

D O I：

10.1103/PhysRevE.75.061610

中图分类号：

O35 [流体力学]; O53 [等离子体物理学];

学科分类号：

070204 [等离子体物理]; 080103 [流体力学]; 080704 [流体机械及工程];

摘要：

Molecular-dynamics and Monte Carlo simulations have been used to compute the crystal-melt interface stress (f) in a model Lennard-Jones (LJ) 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(100)=(380 +/- 30) mJ/m(2) and f(111)=(300 +/- 10) mJ/m(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(100)=(22 +/- 74) mJ/m(2), which is an order of magnitude lower than gamma. A qualitative explanation for the trends in f is discussed.

引用

页数：6

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