Structural evolution during crystal nucleation in supercooled liquids with icosahedral short-range order

被引：5

作者：

Yu, D. Q. ^{[1
]}

Chen, M. ^{[1
]}

Yang, H. ^{[1
]}

Lue, Y. J. ^{[1
]}

机构：

[1] Tsinghua Univ, Dept Mech Engn, Beijing 100084, Peoples R China

来源：

PHILOSOPHICAL MAGAZINE LETTERS | 2009年 / 89卷 / 01期

基金：

中国国家自然科学基金;

关键词：

nucleation; icosahedral orders; supercooled liquids; molecular dynamics simulations; HOMOGENEOUS NUCLEATION; MOLECULAR-DYNAMICS; GLASSES;

D O I：

10.1080/09500830802555694

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural evolution during crystal nucleation in supercooled Lennard-Jones liquids at a supercooling of 0.3Tm (Tm is the melting temperature) has been studied by molecular dynamic simulations. The icosahedral clusters are observed to compete with crystalline clusters in space, and rearrange before crystal nucleation. Both the stable face-centered-cubic and hexagonal-close-packed (hcp) structures and metastable body-centered-cubic (bcc) structures nucleate simultaneously, resulting in the formation of an incomplete bcc meso-layer in the nuclei. The nuclei form twinned crystal with five-fold axes through a successive twinning process bounded by planes with hcp atoms.

引用

页码：44 / 50

页数：7

共 22 条

[1]

[Anonymous], 1897, Z. f.ur. Physikalische Chem. Bd, DOI DOI 10.1515/ZPCH-1897-2233

[2] Crystal structure and interaction dependence of the crystal-melt interfacial free energy [J].

Davidchack, RL ;

Laird, BB .

PHYSICAL REVIEW LETTERS, 2005, 94 (08) :1-4

[3] SUPERCOOLING OF LIQUIDS [J].

FRANK, FC .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1952, 215 (1120) :43-46

[4] Local order of liquid and supercooled zirconium by ab initio molecular dynamics -: art. no. 195501 [J].

Jakse, N ;

Pasturel, A .

PHYSICAL REVIEW LETTERS, 2003, 91 (19)

[5] ICOSAHEDRAL ORDERING IN THE LENNARD-JONES LIQUID AND GLASS [J].

JONSSON, H ;

ANDERSEN, HC .

PHYSICAL REVIEW LETTERS, 1988, 60 (22) :2295-2298

[6] Kinetics of two-step nucleation of crystals [J].

Kashchiev, D ;

Vekilov, PG ;

Kolomeisky, AB .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (24)

[7] First x-ray scattering studies on electrostatically levitated metallic liquids: Demonstrated influence of local icosahedral order on the nucleation barrier [J].

Kelton, KF ;

Lee, GW ;

Gangopadhyay, AK ;

Hyers, RW ;

Rathz, TJ ;

Rogers, JR ;

Robinson, MB ;

Robinson, DS .

PHYSICAL REVIEW LETTERS, 2003, 90 (19) :4

[8]

KELTON KF, 1991, SOLID STATE PHYS, V45, P75

[9] Effect of the metastable b.c.c phase from undercooled Fe-30 at.% Co alloy on mechanical and magnetic properties [J].

Li, MJ ;

Yang, GC ;

Zhou, YH .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2000, 279 (1-2) :16-24

[10]

Martyna GJ, 1996, MOL PHYS, V87, P1117, DOI 10.1080/00268979600100761

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