Structural modelling of the Ti-Zr-Ni quasicrystal

被引：35

作者：

Hennig, RG ^{[1
]}

Majzoub, EH

Carlsson, AE

Kelton, KF

Henley, CL

Yelon, WB

Misture, S

机构：

[1] Washington Univ, Dept Phys, St Louis, MO 63130 USA

[2] Cornell Univ, Atom & Solid State Phys Lab, Ithaca, NY 14853 USA

[3] Univ Missouri, Columbia, MO 65211 USA

[4] Alfred Univ, New York State Coll Ceram, Alfred, NY 14802 USA

来源：

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING | 2000年 / 294卷

基金：

美国国家科学基金会;

关键词：

icosahedral quasicrystals; atomic structure; decoration model; ab initio calculations; Ti-Zr-Ni alloys;

D O I：

10.1016/S0921-5093(00)01084-4

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The atomic structure of the icosahedral Ti-Zr-Ni quasicrystal is studied using a canonical cell tiling approach. An investigation of the previously proposed structure for W-Ti-Zr-Ni, the 1/1 crystal approximant to the Ti-Zr-Ni icosahedral quasicrystal, has revealed improbable occupation of sites in the region between the Bergman clusters and at the cluster centre. The 1/1 structure is refined for a better-ordered sample of the approximant, using X-ray and neutron diffraction measurements and ab initio relaxation studies. Based on this refined structure, an atomic decoration model for large canonical cell tilings is developed. Calculated diffraction patterns from the generated structures are in reasonable agreement with those measured for the icosahedral quasicrystal. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：361 / 365

页数：5

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