The phase stability and mechanical properties of Nb-C system: Using first-principles calculations and nano-indentation

被引：71

作者：

Wu, Lailei ^{[1
]}

Wang, Yachun ^{[1
]}

Yan, Zhigang ^{[1
]}

Zhang, Jingwu ^{[1
]}

Xiao, Furen ^{[1
]}

Liao, Bo ^{[1
]}

机构：

[1] Yanshan Univ, Key Lab Metastable Mat Sci & Technol, Coll Mat Sci & Engn, Qinhuangdao 066004, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2013年 / 561卷

关键词：

Transition metal alloys and compounds; Mechanical properties; Stability; First-principles calculations; Nano-indentation; TRANSITION-METAL CARBIDES; ELECTRONIC-STRUCTURE; ELASTIC-CONSTANTS; AISI-1040; STEEL; CUBIC CARBIDES; CAST-IRON; HARDNESS; NIOBIUM; MICROSTRUCTURE; MONOCARBIDES;

D O I：

10.1016/j.jallcom.2013.01.200

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：

Structural stability and mechanical property of niobium carbide (NbC) were characterized by combined experimental methods and first-principles technique. The hardness and Young's modulus were measured to be 24.5 GPa and 406 GPa for NbC from nano-indentation, respectively. Moreover, the systematically studies of the structural, mechanical, and electronic properties of niobium carbides show that pnma-Nb2C and P3(1)-Nb6C5 are the ground state structures, consistent with the experiment results. The proposed Fm-3m-Nb23C6, Pnma-Nb3C, C2/c-Nb5C2, and P6(3)mc-Nb7C3, are stable energetically, mechanically, and dynamically from first-principles calculations. The effects of carbon content on the elastic modulus and theoretical hardness of niobium carbides were also discussed. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：220 / 227

页数：8

共 52 条

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