The electronic structure and mechanical properties of MgCu2 Laves phase compound

被引：20

作者：

Chen, W. ^{[1
]}

Sun, J. ^{[1
]}

机构：

[1] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai 200030, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2006年 / 382卷 / 1-2期

关键词：

laves phase; electronic structure; mechanical property;

D O I：

10.1016/j.physb.2006.02.031

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Ab initio calculations have been performed to calculate the density of states (DOS), charge density distribution and enthalpy of formation of MgCu2 Laves phase compound based on the method of augmented plane waves plus local orbitals (APW + lo) to reveal its electronic structure. The results show a covalent bonding between Cu-Cu and a metallic bonding between Mg-Cu in MgCu2 that are similar in TiCo2 and TiCr2. Hardness and reduced Young's modules of the three compounds are measured by nano-indenter. Differences in the mechanic properties can be explained by the calculated bonding characteristics. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：279 / 284

页数：6

共 11 条

[1] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[2] CHARGE-DENSITY ANALYSIS OF BONDING IN LAVES PHASES [J].

HAFNER, J .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1985, 15 (09) :1879-1893

[3]

Johnson KL., 1985, CONTACT MECH

[4] A charge density study of MgCu2 and MgZn2 by the maximum entropy method [J].

Kubota, Y ;

Takata, M ;

Sakata, M ;

Ohba, T ;

Kifune, K ;

Tadaki, T .

JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS SHORT NOTES & REVIEW PAPERS, 1999, 38 :456-459

[5] AN IMPROVED TECHNIQUE FOR DETERMINING HARDNESS AND ELASTIC-MODULUS USING LOAD AND DISPLACEMENT SENSING INDENTATION EXPERIMENTS [J].

OLIVER, WC ;

PHARR, GM .

JOURNAL OF MATERIALS RESEARCH, 1992, 7 (06) :1564-1583

[6] Total-energy study of electronic structure and mechanical behavior of C15 laves phase compounds: NbCr2 and HfV2 [J].

Ormeci, A ;

Chu, F ;

Wills, JM ;

Mitchell, TE ;

Albers, RC ;

Thoma, DJ ;

Chen, SP .

PHYSICAL REVIEW B, 1996, 54 (18) :12753-12762

[7]

Perdew JP, 1997, PHYS REV LETT, V78, P1396, DOI 10.1103/PhysRevLett.77.3865

[8] Electronic structure calculations of solids using the WIEN2k package for material sciences [J].

Schwarz, K ;

Blaha, P ;

Madsen, GKH .

COMPUTER PHYSICS COMMUNICATIONS, 2002, 147 (1-2) :71-76

[9] EELS near-edge structure in the Laves-phase compounds TiCr2 and TiCo2:: Theoretical and experimental studies -: art. no. 214107 [J].

Sun, J ;

Jiang, B ;

Smith, DJ .

PHYSICAL REVIEW B, 2004, 69 (21) :214107-1

[10] Ab initio calculation of the phase stability, mechanical properties and electronic structure of ZrCr2 Laves phase compounds [J].

Sun, J ;

Jiang, B .

PHILOSOPHICAL MAGAZINE, 2004, 84 (29) :3133-3144

← 1 2 →