文献类型：期刊文献

中文题名：Mechanical Properties and Electronic Structure of N and Ta Doped TiC: A First-Principles Study

英文题名：Mechanical Properties and Electronic Structure of N and Ta Doped TiC: A First-Principles Study

作者：Ma Shi-Qing[1];Liu Ying[1,2];Ye Jin-Wen[1];Wang Bin[3]

第一作者：Ma Shi-Qing

通讯作者：Liu, Y[1]

机构：[1]Sichuan Univ, Sch Mat Sci & Engn, Chengdu 610065, Peoples R China;[2]Minist Educ, Key Lab Adv Special Mat & Technol, Chengdu 610065, Peoples R China;[3]Xinxiang Univ, Phys & Elect Engn Dept, Xinxiang 453003, Peoples R China

第一机构：Sichuan Univ, Sch Mat Sci & Engn, Chengdu 610065, Peoples R China

通讯机构：[1]corresponding author), Sichuan Univ, Sch Mat Sci & Engn, Chengdu 610065, Peoples R China.

年份：2014

卷号：0

期号：12

起止页码：895-902

中文期刊名：理论物理通讯：英文版

外文期刊名：COMMUNICATIONS IN THEORETICAL PHYSICS

收录：CSTPCD;;Scopus(收录号：2-s2.0-84917674418);WOS:【SCI-EXPANDED(收录号:WOS:000347466300019)】；CSCD:【CSCD2013_2014】；PubMed;

基金：Supported by Program for New Century Excellent Talents in University (NCET-13-0394) and the National Natural Science Foundation of China under Grant No. 51104103

语种：英文

中文关键词：density;functional;theory;elastic;properties;electronic;structure;hardness;Ti-Ta-C-N;quaternary;alloy

外文关键词：density functional theory; elastic properties; electronic structure; hardness; Ti-Ta-C-N quaternary alloy

摘要：The first principles calculations based on density functional theory(DFT) are employed to investigate the mechanical properties and electronic structure of N and Ta doped Ti C. The result shows that the co-doping of nitrogen and tantalum dilates the lattice constant and improves the stability of Ti C. Nitrogen and tantalum can significantly enhance the elastic constants and elastic moduli of Ti C. The results of B/G and C12-C44 indicate tantalum can markedly increase the ductility of Ti C. The electronic structure is calculated to describe the bonding characteristic, which revealed the strong hybridization between C-p and Ta-d and between N-p and Ti-d. The hardnessis is estimated by a semiempirical model that is based on the Mulliken overlap population and bond length. While the weakest bond takes determinative role of the hardness of materials, the addition of Ta sharply reduces the hardness of Ti C.
The first principles calculations based on density functional theory (DFT) are employed to investigate the mechanical properties and electronic structure of N and Ta doped TiC. The result shows that the co-doping of nitrogen and tantalum dilates the lattice constant and improves the stability of TiC. Nitrogen and tantalum can significantly enhance the elastic constants and elastic moduli of TiC. The results of B/G and C-12-C-44 indicate tantalum can markedly increase the ductility of TiC. The electronic structure is calculated to describe the bonding characteristic, which revealed the strong hybridization between C-p and Ta-d and between N-p and Ti-d. The hardnessis is estimated by a semi-empirical model that is based on the Mulliken overlap population and bond length. While the weakest bond takes determinative role of the hardness of materials, the addition of Ta sharply reduces the hardness of TiC.