Structural properties, elastic anisotropies and thermal conductivities of tetragonal LnB2C2 (Ln = Rare Earth) compounds from first-principles calculations

被引：67

作者：

Bao, Weizong ^{[1
]}

Liu, Dan ^{[1
]}

Li, Ping ^{[1
]}

Duan, Yonghua ^{[1
]}

机构：

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

来源：

CERAMICS INTERNATIONAL | 2019年 / 45卷 / 02期

基金：

中国国家自然科学基金;

关键词：

First-principles calculations; LnB(2)C(2); Elastic anisotropy; Thermal conductivity; NEUTRON POWDER DIFFRACTION; 1ST PRINCIPLES; ELECTRONIC-PROPERTIES; PHASE; STABILITY; CRYSTALS; EXCHANGE; SEARCH; CARBON; MODEL;

D O I：

10.1016/j.ceramint.2018.10.077

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

In this work, we used the first-principles calculations to study structural properties, elastic constants and moduli, polycrystalline elastic moduli, anisotropic properties and thermal conductivities of tetragonal LnB(2)C(2) (Ln = Rare Earth) compounds. The polycrystalline elastic modulus, Poisson's ratio, hardness and Debye temperature were calculated based on the single crystal elastic constant. Estimation of elastic anisotropy was carried out by elastic anisotropy index and surface projection. The elastic anisotropy for these compounds is a sequence of LuB2C2 > TmB2C2 > ErB2C2 > LaB2C2 > HoB2C2 > TbB2C2 > DyB2C2 > NdB2C2 > PrB2C2 > CeB2C2. The calculated minimum thermal conductivity and Debye temperature are in the same order of LaB2C2 > TmB2C2 > LuB2C2 > ErB2C2 > HoB2C2 > CeB2C2 > DyB2C2 > NdB2C2 > PrB2C2 > TbB2C2. The obtained sound velocities and minimum thermal conductivity of LnB(2)C(2) compounds are also anisotropic.

引用

页码：1857 / 1867

页数：11

共 47 条

[11] First principles investigation of the binary intermetallics in Pb-Mg-Al alloy: Stability, elastic properties and electronic structure [J].

Duan, Yong-Hua ;

Sun, Yong ;

Peng, Ming-Jun ;

Guo, Zhong-Zheng .

SOLID STATE SCIENCES, 2011, 13 (02) :455-459

[12] Electronic structure, mechanical properties and thermal conductivity of Ln2Zr2O7 (Ln = La, Pr, Nd, Sm, Eu and Gd) pyrochlore [J].

Feng, J. ;

Xiao, B. ;

Wan, C. L. ;

Qu, Z. X. ;

Huang, Z. C. ;

Chen, J. C. ;

Zhou, R. ;

Pan, W. .

ACTA MATERIALIA, 2011, 59 (04) :1742-1760

[13] Anisotropic elastic and thermal properties of the double perovskite slab-rock salt layer Ln2SrAl2O7 (Ln = La, Nd, Sm, Eu, Gd or Dy) natural superlattice structure [J].

Feng, Jing ;

Xiao, Bing ;

Zhou, Rong ;

Pan, Wei ;

Clarke, David R. .

ACTA MATERIALIA, 2012, 60 (08) :3380-3392

[14] Stability and elastic properties of Y-C binary compounds investigated by first principles calculations [J].

Gao, XuPeng ;

Jiang, YeHua ;

Zhou, Rong ;

Feng, Jing .

JOURNAL OF ALLOYS AND COMPOUNDS, 2014, 587 :819-826

[15]

Gilman J.J., 2009, Chemistry and Physics of mechanical hardness, V3rd

[16] Synthesis and design of superhard materials [J].

Haines, J ;

Léger, JM ;

Bocquillon, G .

ANNUAL REVIEW OF MATERIALS RESEARCH, 2001, 31 :1-23

[17] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE [J].

HILL, R .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389) :349-355

[18] Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations [J].

Huang, Bo ;

Duan, Yong-Hua ;

Sun, Yong ;

Peng, Ming-Jun ;

Chen, Shuai .

JOURNAL OF ALLOYS AND COMPOUNDS, 2015, 635 :213-224

[19] Mechanical and electronic properties of diborides of transition 3d-5d metals from first principles: Toward search of novel ultra-incompressible and superhard materials [J].

Ivanovskii, A. L. .

PROGRESS IN MATERIALS SCIENCE, 2012, 57 (01) :184-228

[20] Neutron powder diffraction study on B-C network atomic arrangements in tetragonal CeB2C2 [J].

Kaneko, K ;

Ohoyama, K ;

Onodera, H ;

Yamaguchi, Y .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 2000, 69 (11) :3762-3763

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