Newly found phase transition and mechanical stability of AuAl2: A first-principles study

被引：7

作者：

Cui, Shouxin ^{[1
,2
]}

Wei, Dong-Qing ^{[3
,4
]}

Zhang, Qingming ^{[5
]}

Gong, Zizheng ^{[6
]}

Hu, Haiquan ^{[2
]}

机构：

[1] Shanghai Jiao Tong Univ, Dept Phys, Shanghai 200240, Peoples R China

[2] Liaocheng Univ, Sch Phys Sci & Informat Technol, Liaocheng 252059, Peoples R China

[3] Shanghai Jiao Tong Univ, Coll Life Sci & Biotechnol, Shanghai 200240, Peoples R China

[4] Shanghai Jiao Tong Univ, Res Ctr New Aeronaut & Astronaut, Shanghai 200240, Peoples R China

[5] Beijing Inst Technol, State Key Lab Explos Sci & Technol, Beijing 100081, Peoples R China

[6] Beijing Inst Spacecraft Environm Engn, Natl Key Lab Sci & Technol Reliabil & Environm En, Beijing 100094, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2013年 / 574卷

基金：

中国国家自然科学基金;

关键词：

Intermetallics; High pressure phase; Electrical resistance; Tensile strength; Bond population; INTERMETALLIC COMPOUNDS; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; AUX2; X; PRESSURES; DYNAMICS; ALLOYS; RAY; AL;

D O I：

10.1016/j.jallcom.2013.05.002

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：

Investigations of the structural stabilities and mechanical stability of AuAl2 were conducted by using first-principles pseudopotential method. A structural phase transition was predicted at 17.2 GPa, and the high-pressure phase is identified to be PbCl2-type structure, which was not classified by experimental studies. The stress-strain relationships under tensile deformations of AuAl2 are presented and compared with Au and Al metals, respectively. Moreover, the low tensile deformation resistance is interpreted by the electronic structure analysis. Crown Copyright (C) 2013 Published by Elsevier B.V. All rights reserved.

引用

页码：486 / 489

页数：4

共 23 条

[1] CHARGE REDISTRIBUTION IN AU-METALLOID INTERMETALLICS - A AU L(2,3)-EDGE X-RAY-ABSORPTION STUDY
BZOWSKI, A
YIU, YM
SHAM, TK
[J]. PHYSICAL REVIEW B, 1995, 51 (15): : 9515 - 9520
[2] Structural stabilities, electronic and optical properties of CaF2 under high pressure: A first-principles study
Cui, Shouxin
Feng, Wenxia
Hua, Haiquan
Feng, Zhenbao
Wang, Yuanxu
[J]. COMPUTATIONAL MATERIALS SCIENCE, 2009, 47 (01) : 41 - 45
[3] ELECTRONIC-STRUCTURE OF ALUMINUM AND ALUMINUM-NOBLE-METAL ALLOYS STUDIED BY SOFT-X-RAY AND X-RAY PHOTOELECTRON SPECTROSCOPIES
FUGGLE, JC
KALLNE, E
WATSON, LM
FABIAN, DJ
[J]. PHYSICAL REVIEW B, 1977, 16 (02): : 750 - 761
[4] High-pressure experimental and theoretical investigations on the fluorite structured compound AuAl2 -: art. no. 024112
Garg, AB
Verma, AK
Vijayakumar, V
Rao, RS
Godwal, BK
[J]. PHYSICAL REVIEW B, 2005, 72 (02)
[5] Electronic topological transition in AuX2 (X = In, Ga and Al) compounds at high pressures
Garg, AB
Godwal, BK
Meenakshi, S
Modak, P
Rao, RS
Sikka, SK
Vijayakumar, V
Lausi, A
Bussetto, E
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (44) : 10605 - 10608
[6] Evidence of a Lifshitz transition in the high-pressure behavior of the intermetallic compound AuIn2 -: art. no. 140101
Godwal, BK
Meenakshi, S
Modak, P
Rao, RS
Sikka, SK
Vijayakumar, V
Bussetto, E
Lausi, A
[J]. PHYSICAL REVIEW B, 2002, 65 (14): : 1401011 - 1401014
[7] ELECTRONIC AND OPTICAL-PROPERTIES OF AUAL2 AND PTAL2
GUPTA, A
SENGUPTA, R
[J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 1991, 168 (02): : 455 - 465
[8] Hahn R. E., 1978, PHYS THIN FILMS, V10, P1
[9] Experimental and theoretical study of the electronic structure of AuAl2, AuGa2, and AuIn2 -: art. no. 115115
Hsu, LS
Wang, YK
Tai, YL
Lee, JF
[J]. PHYSICAL REVIEW B, 2005, 72 (11)
[10] MIXED-BASIS BAND-STRUCTURE INTERPOLATION SCHEME APPLIED TO THE FLUORITE-STRUCTURE COMPOUNDS NISI2, AUAL2, AUGA2, AND AUIN2
KIM, S
NELSON, JG
WILLIAMS, RS
[J]. PHYSICAL REVIEW B, 1985, 31 (06): : 3460 - 3468

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