Method for computing the anisotropy of the solid-liquid interfacial free energy

被引：439

作者：

Hoyt, JJ

Asta, M

Karma, A

机构：

[1] Sandia Natl Labs, Livermore, CA 94550 USA

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

[3] Northeastern Univ, Dept Phys, Boston, MA 02115 USA

来源：

PHYSICAL REVIEW LETTERS | 2001年 / 86卷 / 24期

关键词：

D O I：

10.1103/PhysRevLett.86.5530

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a method to compute accurately the weak anisotropy of the solid-liquid intel facial free energy, a parameter which influences dendritic evolution in materials with atomically rough interfaces. The method is based on monitoring interfacial fluctuations during molecular dynamics simulation and extracting the interfacial stiffness which is an order of magnitude more anisotropic than the inter racial free energy. We present results for pure Ni with interatomic potentials derived from the embedded atom method.

引用

收藏

页码：5530 / 5533

页数：4

相关论文

共 24 条

[1] LATTICE HARMONICS .I. CUBIC GROUPS [J].

ALTMANN, SL ;

CRACKNELL, AP .

REVIEWS OF MODERN PHYSICS, 1965, 37 (01) :19-+

[2] Solidification microstructures: Recent developments, future directions [J].

Boettinger, WJ ;

Coriell, SR ;

Greer, AL ;

Karma, A ;

Kurz, W ;

Rappaz, M ;

Trivedi, R .

ACTA MATERIALIA, 2000, 48 (01) :43-70

[3] Crystal growth of the Lennard-Jones (100) surface by means of equilibrium and nonequilibrium molecular dynamics [J].

Briels, WJ ;

Tepper, HL .

PHYSICAL REVIEW LETTERS, 1997, 79 (25) :5074-5077

[4] MOLECULAR-DYNAMICS INVESTIGATION OF THE CRYSTAL FLUID INTERFACE .6. EXCESS SURFACE FREE-ENERGIES OF CRYSTAL LIQUID-SYSTEMS [J].

BROUGHTON, JQ ;

GILMER, GH .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (10) :5759-5768

[5] Modified weighted density-functional approach to the crystal-melt interface [J].

Choudhury, N ;

Ghosh, SK .

PHYSICAL REVIEW E, 1998, 57 (02) :1939-1945

[6] WEIGHTED-DENSITY-FUNCTIONAL THEORY OF INHOMOGENEOUS LIQUIDS AND THE FREEZING TRANSITION [J].

CURTIN, WA ;

ASHCROFT, NW .

PHYSICAL REVIEW A, 1985, 32 (05) :2909-2919

[7] Direct calculation of the hard-sphere crystal/melt interfacial free energy [J].

Davidchack, RL ;

Laird, BB .

PHYSICAL REVIEW LETTERS, 2000, 85 (22) :4751-4754

[8] SEMIEMPIRICAL, QUANTUM-MECHANICAL CALCULATION OF HYDROGEN EMBRITTLEMENT IN METALS [J].

DAW, MS ;

BASKES, MI .

PHYSICAL REVIEW LETTERS, 1983, 50 (17) :1285-1288

[9] THE EMBEDDED-ATOM METHOD - A REVIEW OF THEORY AND APPLICATIONS [J].

DAW, MS ;

FOILES, SM ;

BASKES, MI .

MATERIALS SCIENCE REPORTS, 1993, 9 (7-8) :251-310

[10]

de la Fuente OR, 1998, PHYS REV LETT, V81, P3159, DOI 10.1103/PhysRevLett.81.3159