Phase stability, structural and elastic properties of C15-type Laves transition-metal compounds MCo2 from first-principles calculations

被引：116

作者：

Chen, Shuai ^{[1
]}

Sun, Yong ^{[1
,2
]}

Duan, Yong-Hua ^{[1
,2
]}

Huang, Bo ^{[1
]}

Peng, Ming-Jun ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, Sch Mat Sci & Engn, Kunming 650093, Peoples R China

[2] Minist Educ, Key Lab Adv Mat Rare & Precious & Nonferrous Met, Kunming 650093, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2015年 / 630卷

基金：

中国国家自然科学基金;

关键词：

First-principles; MCo2; Phase stability; Elastic properties; Debye temperatures; SPIN FLUCTUATION SCATTERING; 1ST PRINCIPLES CALCULATIONS; INTERMETALLIC COMPOUNDS; MECHANICAL-PROPERTIES; ELECTRONIC-STRUCTURE; RARE-EARTH; THEORETICAL PREDICTIONS; STANDARD ENTHALPIES; MAGNETIC-PROPERTIES; PART II;

D O I：

10.1016/j.jallcom.2015.01.038

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：

First-principles method is performed to systematically investigates structural, phase stability and mechanical properties for the Laves phases MCo2 (M = Sc, Ti, Y, Zr, Nb, Hf, Ta) with C15-type structure. The calculated equilibrium structures and formation enthalpies are very close to the available experimental and HfCo2 has the highest phase stability. The elastic properties, including elastic constants, Poisson's ratio and anisotropy index are also calculated. Shear modulus and hardness of MCo2 have the same variation tendency; the degree of the elastic anisotropy for MCo2 is in the order: ScCo2 < TiCo2 < YCo2 < NbCo2 < TaCo2 < ZrCo2 < HfCo2. Finally, Debye temperatures and sound velocities are also investigated. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：202 / 208

页数：7

共 57 条

[1] MAGNETISM AND CRYSTAL-STRUCTURE OF LAVES PHASE-COMPOUNDS [J].

ASANO, S ;

ISHIDA, S .

JOURNAL OF PHYSICS F-METAL PHYSICS, 1988, 18 (03) :501-515

[2] MAGNETIC-PROPERTIES OF (NDXY1-X)CO2(1-GREATER-THAN-OR-EQUAL-TO-X-GREATER-THAN-OR-EQUAL-TO-0) [J].

BARANOV, N ;

GRATZ, E ;

NOWOTNY, H ;

STEINER, W .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 1983, 37 (02) :206-210

[3] Structural stability and electronic structure study of YCu2-YZn2 Laves phases by first-principles calculations [J].

Benabadji, M. K. ;

Faraoun, H. I. ;

Abdelkader, H. Si ;

Dergal, M. ;

Hlil, E. K. ;

Merad, G. .

COMPUTATIONAL MATERIALS SCIENCE, 2013, 77 :366-371

[4]

BLAZINA Z, 1986, J LESS-COMMON MET, V119, P297, DOI 10.1016/0022-5088(86)90690-9

[5] ON FRIAUF-LAVES PHASES IN THE ZR1-XALXT2, ZR1-XSIXT2 AND ZR1-XTIXT2 (T=MN,FE,CO) SYSTEMS [J].

BLAZINA, Z ;

TROJKO, R .

JOURNAL OF THE LESS-COMMON METALS, 1987, 133 (02) :277-286

[6] ON THE MAGNETIC-BEHAVIOR OF ACO2 (A = Y, LU, ZR, SC AND HF) COMPOUNDS [J].

BURZO, E ;

GRATZ, E ;

POP, V .

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 1993, 123 (1-2) :159-164

[7]

Carlsson A. E., 1994, INTERMETALLIC COMPOU, V1

[8] HfCo2 Laves phase intermetallics -: part II:: elastic and mechanical properties as a function of composition [J].

Chen, KC ;

Chu, FM ;

Kotula, PG ;

Thoma, D .

INTERMETALLICS, 2001, 9 (09) :785-798

[9]

DEBOER FR, 1989, COHESION METALS TRAN

[10] Theoretical predictions of the structural, mechanical and lattice dynamical properties of XW2 (X = Zr, Hf) Laves phases [J].

Deligoz, E. ;

Ozisik, H. ;

Colakoglu, K. .

PHILOSOPHICAL MAGAZINE, 2014, 94 (13) :1379-1392

← 1 2 3 4 5 6 →