o′-Al13Co4, a new quasicrystal approximant

被引：36

作者：

Fleischer, F. ^{[1
]}

Weber, T. ^{[1
]}

Jung, D. Y. ^{[1
]}

Steurer, W. ^{[1
]}

机构：

[1] ETH, Crystallog Lab, CH-8093 Zurich, Switzerland

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2010年 / 500卷 / 02期

基金：

瑞士国家科学基金会;

关键词：

Intermetallics; Crystal structure; Order-disorder effects; X-ray diffraction; Computer simulations; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; BINARY-SYSTEM; AL; CO; PHASE; SYMMETRY; CO4AL13; AL13CO4; ALLOYS;

D O I：

10.1016/j.jallcom.2010.03.188

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The crystal structure of o '-Al13Co4, a new Al13TM4 (TM = transition metal) modification was determined by single-crystal X-ray diffraction. The phase, with Pearson symbol oP204-x (x=6), crystallizes in the orthorhombic space group Pnma (No. 62) with lattice parameters a = 28.890(4) angstrom, b = 8.138(2) angstrom and c = 12.346(1) angstrom. The structure, which can be seen as a stacking of four flat and puckered atomic layers along the pseudo-tenfold b axis, is closely related to o-Al13Co4 and m-Al13Co4. First-principles total-energy calculations indicate that all these related Al13Co4 modifications, some of them stabilized by vacancies, seem to be slightly unstable at low temperatures. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：153 / 160

页数：8

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