First-principles investigation of the elastic, Vickers hardness and thermodynamic properties of Al-Cu intermetallic compounds

被引：93

作者：

Chen, Haichuan ^{[1
]}

Yang, Lijun ^{[2
]}

Long, Jianping ^{[2
]}

机构：

[1] Xihua Univ, Coll Elect Engn & Informat Technol, Chengdu 610039, Peoples R China

[2] Chengdu Univ Technol, Coll Mat & Chem & Chem Engn, Chengdu 610059, Peoples R China

来源：

SUPERLATTICES AND MICROSTRUCTURES | 2015年 / 79卷

关键词：

Intermetallic compounds; Crystal structure; Elastic properties; Thermodynamic properties; HASHIN-SHTRIKMAN BOUNDS; CRYSTAL-STRUCTURE; CONSTANTS; LATTICE; POLYCRYSTALS; MODULI;

D O I：

10.1016/j.spmi.2014.11.005

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The elastic and thermodynamic properties of Al-Cu intermetallic compounds have been investigated by using the first-principles density functional theory (DFT) within the generalized gradient approximation (GGA). The computed lattice constants of Al-Cu are in good agreements with the experimental data. The calculated elastic constants reveal that all of Al-Cu intermetallic compounds are mechanically stable. The shear modulus, Young's modulus, Poisson's ratio sigma, the ratio B/G, shear anisotropy and elastic anisotropy are also calculated. Finally, the Vicker hardness, Debye temperature, melting point and thermal conductivity have been predicted. (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：156 / 165

页数：10

共 43 条

[11] SINGLE-CRYSTAL ELASTIC-CONSTANTS OF AL2CU [J].

ESHELMAN, FR ;

SMITH, JF .

JOURNAL OF APPLIED PHYSICS, 1978, 49 (06) :3284-3288

[12] ELASTIC-CONSTANTS VERSUS MELTING TEMPERATURE IN METALS [J].

FINE, ME ;

BROWN, LD ;

MARCUS, HL .

SCRIPTA METALLURGICA, 1984, 18 (09) :951-956

[13] A NEW APPROACH TO VARIABLE METRIC ALGORITHMS [J].

FLETCHER, R .

COMPUTER JOURNAL, 1970, 13 (03) :317-&

[14]

Fribourg-Blanc P.N., 1979, APPL CRYSTALLOGR, V12, P151

[15] Elastic constants of binary Mg compounds from first-principles calculations [J].

Ganeshan, S. ;

Shang, S. L. ;

Zhang, H. ;

Wang, Y. ;

Mantina, M. ;

Liu, Z. K. .

INTERMETALLICS, 2009, 17 (05) :313-318

[16] A FAMILY OF VARIABLE-METRIC METHODS DERIVED BY VARIATIONAL MEANS [J].

GOLDFARB, D .

MATHEMATICS OF COMPUTATION, 1970, 24 (109) :23-&

[17] CuAl2 revisited:: Composition, crystal structure, chemical bonding, compressibility and Raman spectroscopy [J].

Grin, Yuri ;

Wagner, Frank R. ;

Armbruester, Marc ;

Kohout, Miroslav ;

Leithe-Jasper, Andreas ;

Schwarz, Ulrich ;

Wedig, Ulrich ;

von Schnering, Hans Georg .

JOURNAL OF SOLID STATE CHEMISTRY, 2006, 179 (06) :1707-1719

[18] First-principles study on alloying stability, electronic structure, and mechanical properties of Al-based intermetallics [J].

Guan, Y. Z. ;

Zhang, H. Y. ;

Li, W. .

PHYSICA B-CONDENSED MATTER, 2011, 406 (05) :1149-1153

[19] The crystal structure of ζ2-Al3Cu4-δ [J].

Gulay, LD ;

Harbrecht, B .

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 2003, 629 (03) :463-466

[20] Investigation of reactive phase formation in the Al-Cu thin film systems [J].

Haidara, Fanta ;

Record, Marie-Christine ;

Duployer, Benjamin ;

Mangelinck, Dominique .

SURFACE & COATINGS TECHNOLOGY, 2012, 206 (19-20) :3851-3856

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