Atomic dynamics in decagonal Al-Ni-Co quasicrystals

被引：8

作者：

Gähler, F ^{[1
]}

Hocker, S ^{[1
]}

机构：

[1] Univ Stuttgart, Inst Theoret & Angew Phys, D-70550 Stuttgart, Germany

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2004年 / 334卷

关键词：

D O I：

10.1016/j.jnoncrysol.2003.11.063

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The atomic dynamics of decagonal Al-Ni-Co quasicrystals are investigated by molecular dynamics simulations. The model structures used consist of an alternating stacking of two layers, which are decorations of a hexagon-boat-star tiling. Apart from small relaxations, these model structures are essentially stable up to the melting point. Above two thirds of the melting temperature, a large fraction of the aluminium atoms becomes mobile, and long-range atomic diffusion sets in, without destroying the overall structure. The diffusion of aluminium is analyzed as a function of temperature and pressure, and the microscopic diffusion processes are discussed. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：308 / 311

页数：4

共 10 条

[1] Transition-metal interactions in aluminum-rich intermetallics [J].

Al-Lehyani, I ;

Widom, M ;

Wang, Y ;

Moghadam, N ;

Stocks, GM ;

Moriarty, JA .

PHYSICAL REVIEW B, 2001, 64 (07) :751091-751097

[2] Molecular dynamic studies of atomic jumps in d-Al-Cu-Co [J].

Bunz, D ;

Zeger, G ;

Roth, J ;

Hohl, M ;

Trebin, HR .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2000, 294 (294-296) :675-679

[3] Total-energy-based structure prediction for d(AlNiCo) [J].

Henley, CL ;

Mihalkovic, M ;

Widom, M .

JOURNAL OF ALLOYS AND COMPOUNDS, 2002, 342 (1-2) :221-227

[4] Vacancy-mediated diffusion in quasicrystalline alloys [J].

Mehrer, H ;

Galler, R .

JOURNAL OF ALLOYS AND COMPOUNDS, 2002, 342 (1-2) :296-301

[5] Total-energy-based prediction of a quasicrystal structure [J].

Mihalkovic, M ;

Al-Lehyani, I ;

Cockayne, E ;

Henley, CL ;

Moghadam, N ;

Moriarty, JA ;

Wang, Y ;

Widom, M .

PHYSICAL REVIEW B, 2002, 65 (10) :1042051-1042056

[6] DENSITY-FUNCTIONAL FORMULATION OF THE GENERALIZED PSEUDOPOTENTIAL THEORY .3. TRANSITION-METAL INTERATOMIC POTENTIALS [J].

MORIARTY, JA .

PHYSICAL REVIEW B, 1988, 38 (05) :3199-3231

[7] The existence regions of structural modifications in decagonal Al-Co-Ni [J].

Ritsch, S ;

Beeli, C ;

Nissen, HU ;

Godecke, T ;

Scheffer, M ;

Luck, R .

PHILOSOPHICAL MAGAZINE LETTERS, 1998, 78 (02) :67-75

[8]

SEEGER A, 1976, FUNDAMENTAL ASPECTS, P493

[9] IMD: A software package for molecular dynamics studies on parallel computers [J].

Stadler, J ;

Mikulla, R ;

Trebin, HR .

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, 1997, 8 (05) :1131-1140

[10] First-principles interatomic potentials for transition-metal aluminides. III. Extension to ternary phase diagrams [J].

Widom, M ;

Al-Lehyani, I ;

Moriarty, JA .

PHYSICAL REVIEW B, 2000, 62 (06) :3648-3657

← 1 →