Stability of the Zr-based amorphous alloys evaluated from the electronic structure of their basic clusters

被引：8

作者：

Wang, XD ^{[1
]}

Qi, M ^{[1
]}

Dong, C ^{[1
]}

机构：

[1] Dalian Univ Technol, Dept Mat Engn, Dalian 116024, Peoples R China

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2003年 / 318卷 / 1-2期

关键词：

D O I：

10.1016/S0022-3093(02)01880-X

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 electronic structure stability of the Zr-based amorphous alloys is investigated through clusters derived from the primary devitrification phases such as fec-Zr2Ni and bct-Zr2Cu in the Zr-based amorphous alloy. Two clusters are selected, Zr9Ni4 and Zr10Cu5 respectively for Zr-Ni-based and Zr-Cu-based alloys. The stability of these clusters is obtained by the discrete variational method based on first-principles calculation. Two important parameters associated with the stability of the amorphous alloys are introduced, the bond order that measures the bonding strength between different atoms, and the density of states at the Fermi level. Element Al changes the bond order of Zr, Ni, and Cu in the clusters and reduces the density of states at the Fermi level. The improvement of stability explains the superior stability of the Zr-Al-Ni and Zr-Al-Cu amorphous alloys with respect to the binary Zr-Cu and Zr-Ni amorphous alloys. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：142 / 148

页数：7

共 17 条

[1] THE INFLUENCE OF OXYGEN AND OTHER IMPURITIES ON THE CRYSTALLIZATION OF NIZR2 AND RELATED METALLIC GLASSES
ALTOUNIAN, Z
BATALLA, E
STROMOLSEN, JO
WALTER, JL
[J]. JOURNAL OF APPLIED PHYSICS, 1987, 61 (01) : 149 - 155
[2] PERSPECTIVE ON THE GLASS-TRANSITION
ANGELL, CA
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1988, 49 (08) : 863 - 871
[3] BRUNING R, 1996, J NONCRYST SOLIDS, V205, P480, DOI [10.1016/S0022-3093(96)00264-5, DOI 10.1016/S0022-3093(96)00264-5]
[4] BINDING-ENERGY AND ELECTRONIC-STRUCTURE OF SMALL COPPER PARTICLES
DELLEY, B
ELLIS, DE
FREEMAN, AJ
BAERENDS, EJ
POST, D
[J]. PHYSICAL REVIEW B, 1983, 27 (04): : 2132 - 2144
[5] Discrete variational method for the energy-band problem with general crystal potentials
Ellis, D. E.
Painter, G. S.
[J]. PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08): : 2887 - 2898
[6] THE ATOMIC AND ELECTRONIC-STRUCTURE OF METALLIC GLASSES - SEARCH FOR A STRUCTURE-INDUCED MINIMUM IN THE DENSITY OF STATES
HAFNER, J
JASWAL, SS
TEGZE, M
PFLUGI, A
KRIEG, J
OELHAFEN, P
GUNTHERODT, HJ
[J]. JOURNAL OF PHYSICS F-METAL PHYSICS, 1988, 18 (12): : 2583 - 2604
[7] INTERRELATIONS BETWEEN ATOMIC AND ELECTRONIC-STRUCTURES - LIQUID AND AMORPHOUS METALS AS MODEL SYSTEMS
HAUSSLER, P
[J]. PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 1992, 222 (02): : 65 - 143
[8] Ferrous and nonferrous bulk amorphous alloys
Inoue, A
Zhang, T
Takeuchi, A
[J]. MECHANICALLY ALLOYED, METASTABLE AND NANOCRYSTALLINE MATERIALS, PART 2, 1998, 269-2 : 855 - 864
[9] STABILITY AND TRANSFORMATION TO CRYSTALLINE PHASES OF AMORPHOUS ZR-AL-CU ALLOYS WITH SIGNIFICANT SUPERCOOLED LIQUID REGION
INOUE, A
KAWASE, D
TSAI, AP
ZHANG, T
MASUMOTO, T
[J]. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 1994, 178 (1-2): : 255 - 263
[10] ZR-AL-NI AMORPHOUS-ALLOYS WITH HIGH GLASS-TRANSITION TEMPERATURE AND SIGNIFICANT SUPERCOOLED LIQUID REGION
INOUE, A
ZHANG, T
MASUMOTO, T
[J]. MATERIALS TRANSACTIONS JIM, 1990, 31 (03): : 177 - 183

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