Elastic and electronic properties of ScMn2 from first-principles calculations

被引：12

作者：

Wu, Meng-Meng ^{[1
]}

Tang, Bi-Yu ^{[1
,2
]}

Peng, Li-Ming ^{[3
]}

Ding, Wen-Jing ^{[3
]}

机构：

[1] Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China

[2] Xiangtan Univ, Dept Phys, Xiangtan 411105, Hunan, Peoples R China

[3] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Light Alloy Net Forming Natl Engn Res Ctr, Shanghai 200030, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 23期

关键词：

First-principles calculations; Elastic properties; Electronic structure; ScMn2; phase; SINGLE-CRYSTAL; MAGNESIUM; CONSTANTS; DENSITY; MN;

D O I：

10.1016/j.physb.2010.09.008

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Elastic and electronic properties of the ScMn2 phase were investigated by means of first-principles calculations within the framework of density functional theory. The obtained structural parameter was in good agreement with the available experimental value, and the structural stability was also studied from the energetic point of view. The five independent single-crystal elastic constants were calculated, showing that the ScMn2 phase was mechanically stable structure. Then the polycrystalline elastic parameters such as bulk modulus B, Young's modulus E, shear modulus G and Poisson's ratio v for ScMn2 phase were gained by the Voigt-Reuss-Hill (VRH) approximation. The ductility of ScMn2 phase was analyzed, and then the elastic anisotropy was also further discussed in details. Finally, electronic structure was investigated in order to get deeper insight into the underlying mechanism of the stability and elastic properties of ScMn2. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：4812 / 4817

页数：6

共 34 条

[21] Standard enthalpies of formation of some Mn-Y and Mn-Sc intermetallic compounds [J].

Pisch, A ;

Hodaj, F ;

Chaudouët, P ;

Colinet, C .

JOURNAL OF ALLOYS AND COMPOUNDS, 2001, 319 (1-2) :210-213

[22] RELATIONS BETWEEN THE ELASTIC MODULI AND THE PLASTIC PROPERTIES OF POLYCRYSTALLINE PURE METALS [J].

PUGH, SF .

PHILOSOPHICAL MAGAZINE, 1954, 45 (367) :823-843

[23] Density functional theory for calculation of elastic properties of orthorhombic crystals:: Application to TiSi2 [J].

Ravindran, P ;

Fast, L ;

Korzhavyi, PA ;

Johansson, B ;

Wills, J ;

Eriksson, O .

JOURNAL OF APPLIED PHYSICS, 1998, 84 (09) :4891-4904

[24] Electronic structure and bonding or ultralight LiMg [J].

Sahu, BR .

MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 1997, 49 (01) :74-78

[25] Hydrogen-storage materials for mobile applications [J].

Schlapbach, L ;

Züttel, A .

NATURE, 2001, 414 (6861) :353-358

[26] Current and future use of magnesium in the automobile industry [J].

Schumann, S ;

Friedrich, H .

MAGNESIUM ALLOYS 2003, PTS 1 AND 2, 2003, 419-4 :51-56

[27] Structural aspects of high performance Mg alloys design [J].

Smola, B ;

Stulíková, I ;

von Buch, F ;

Mordike, BL .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2002, 324 (1-2) :113-117

[28] ELASTIC CONSTANTS OF SINGLE-CRYSTAL CAMG2 [J].

SUMER, A ;

SMITH, JF .

JOURNAL OF APPLIED PHYSICS, 1962, 33 (07) :2283-&

[29] First-principles study of the structural, electronic and elastic properties of W5Si3 [J].

Tao, Xiaoma ;

Jund, Philippe ;

Colinet, Catherine ;

Tedenac, Jean-Claude .

INTERMETALLICS, 2010, 18 (04) :688-693

[30] MICROCRACKING IN CERAMICS INDUCED BY THERMAL-EXPANSION OR ELASTIC-ANISOTROPY [J].

TVERGAARD, V ;

HUTCHINSON, JW .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1988, 71 (03) :157-166

← 1 2 3 4 →