Total-energy-based prediction of a quasicrystal structure

被引：73

作者：

Mihalkovic, M ^{[1
]}

Al-Lehyani, I

Cockayne, E

Henley, CL

Moghadam, N

Moriarty, JA

Wang, Y

Widom, M

机构：

[1] Tech Univ Chemnitz, Inst Phys, D-09107 Chemnitz, Germany

[2] Slovak Acad Sci, Inst Phys, Bratislava, Slovakia

[3] Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA

[4] NIST, Div Ceram, Gaithersburg, MD 20899 USA

[5] Cornell Univ, Dept Phys, Ithaca, NY 14853 USA

[6] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA

[7] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA

[8] Pittsburgh Supercomp Ctr, Pittsburgh, PA 15213 USA

来源：

PHYSICAL REVIEW B | 2002年 / 65卷 / 10期

关键词：

D O I：

10.1103/PhysRevB.65.104205

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Quasicrystals are metal alloys whose noncrystallographic symmetries challenge traditional methods of structure determination. We employ quantum-based total-energy calculations to predict the structure of a decagonal quasicrystal from first-principles considerations. Our Monte Carlo simulations take as input the knowledge that a decagonal phase occurs in Al-Ni-Co near a given composition and use a limited amount of experimental structural data. The resulting structure obeys a nearly deterministic decoration of tiles on a hierarchy of length scales related by powers of tau, the golden mean.

引用

页码：1042051 / 1042056

页数：6

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