A comparison of crystal-melt interfacial free energies using different Al potentials

被引：24

作者：

Morris, James R.

Mendelev, M. I.

Srojovitz, D. J.

机构：

[1] MS & T Div, Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA

[2] Univ Tennessee, Knoxville, TN 37996 USA

[3] Ames Lab, Ames, IA 50011 USA

[4] Yeshiva Univ, Dept Phys, New York, NY 10033 USA

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2007年 / 353卷 / 32-40期

关键词：

liquid alloys and liquid metals; crystal growth; nucleation; neutron diffraction/scattering; electrical and electronic properties; modeling and; simulation; molecular dynamics; fluctuations; surfaces and interfaces;

D O I：

10.1016/j.jnoncrysol.2007.05.116

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We have calculated the crystal-melt interfacial stiffnesses using simulations with three different interatomic potentials for Al, and from these derived the anisotropic crystal-melt interfacial free energies. We find that there is a strong dependence of the results on the potential, and that this dependence cannot be explained by the usual Turnbull relation between the interfacial free energy and the latent heat. The potentials which produce liquid structures in closer agreement with experiments give free energies in good agreement with nucleation data. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：3565 / 3569

页数：5

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