Elasticity, hardness, and thermal properties of ZrBn (n=1, 2, 12)

被引：26

作者：

Chen, Zhi-Qian ^{[1
]}

Peng, Yu-Si ^{[1
]}

Hu, Meng ^{[1
]}

Li, Chun-Mei ^{[1
]}

Luo, Yan-Ting ^{[1
]}

机构：

[1] Southwest Univ, Fac Mat & Energy, Chongqing 400715, Peoples R China

来源：

CERAMICS INTERNATIONAL | 2016年 / 42卷 / 06期

关键词：

Hardness; Thermal conductivity; First-principles; Elasticity; Anisotropy; ELECTRONIC-STRUCTURE; CONDUCTIVITY; ZIRCONIUM; TEMPERATURE; ANISOTROPY;

D O I：

10.1016/j.ceramint.2015.12.175

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：

Elasticity, hardness, and thermal conductivity of ZrBn (n=-1, 2, 12) were studied in this paper by using the first-principles calculations of plane wave ultra-soft pseudo-potential technology based on the density functional theory (DFT). Deep analysis of elasticity and anisotropy was carried out, indicating that ZrB and ZrB2 are soft (the most anisotropic) and superhard (the least anisotropic) respectively. The transverse wave speed (V-t), longitudinal wave speed (V-1) and the minimum thermal conductivity kappa(min) (both Clark and Cahill model) were calculated. Our investigations show that ZrB is a good heat insulating material and a good lubricant, ZrB12 can be served as a good high-temperature-resistant material and superconducting material, and ZrB2 is a good wear-resistant material. (C) 2016 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

引用

页码：6624 / 6631

页数：8

共 49 条

[21] Structural, anisotropic elastic and thermal properties of MB (M = Ti, Zr and Hf) monoborides [J].

Huang, Bo ;

Duan, Yong-Hua ;

Hu, Wen-Cheng ;

Sun, Yong ;

Chen, Shuai .

CERAMICS INTERNATIONAL, 2015, 41 (05) :6831-6843

[22]

KENNARD CHL, 1983, J SOLID STATE CHEM, V47, P103, DOI 10.1016/0022-4596(83)90048-8

[23] The effect of lanthanum on the fabrication of ZrB2-ZrC composites by spark plasma sintering [J].

Kim, KH ;

Shim, KB .

MATERIALS CHARACTERIZATION, 2003, 50 (01) :31-37

[24]

Kittel C., 1997, INTRO SOLID STATE PH

[25] Electronic structure, elastic anisotropy, thermal conductivity and optical properties of calcium apatite Ca5(PO4)3X (X = F, Cl or Br) [J].

Li, Cheng-Xiu ;

Duan, Yong-Hua ;

Hu, Wen-Cheng .

JOURNAL OF ALLOYS AND COMPOUNDS, 2015, 619 :66-77

[26]

Li H., 2010, COMP MATER SCI, P814

[27] STRUCTURE OF METALLIC DODECABORIDES [J].

MATKOVICH, VI ;

ECONOMY, J ;

GIESE, RF ;

BARRETT, R .

ACTA CRYSTALLOGRAPHICA, 1965, 19 :1056-+

[28] Characterisation and high temperature mechanical properties of zirconium boride-based materials [J].

Meléndez-Martínez, JJ ;

Domínguez-Rodríguez, A ;

Monteverde, F ;

Melandri, C ;

de Portu, G .

JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2002, 22 (14-15) :2543-2549

[29]

Milman V, 2000, INT J QUANTUM CHEM, V77, P895, DOI 10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO

[30]

2-C

← 1 2 3 4 5 →