Adhesion of metal-carbide/nitride interfaces: Al/TiC and Al/TiN

IMR OpenIR

	Adhesion of metal-carbide/nitride interfaces: Al/TiC and Al/TiN; Adhesion of metal-carbide/nitride interfaces: Al/TiC and Al/TiN
	L. M. Liu; S. Q. Wang; H. Q. Ye
	2003 ; 2003
发表期刊	Journal of Physics-Condensed Matter ; Journal of Physics-Condensed Matter
ISSN	0953-8984 ; 0953-8984
卷号	15 期号:47 页码:8103-8114
摘要	We employ density functional theory to investigate and compare Al/TiC and Al/TiN interfaces by electronic structures, relaxed atomic geometries and adhesions. The results show that the preferred bonding site is the interfacial At atoms above the ceramic's metalloid atoms for both systems. The calculated adhesion energies are quantitatively in agreement with other calculated and experimental results of At on the carbide and nitride. A detailed comparison of the adhesion energies and relaxed structures shows weaker bonding and less relaxation in the Al/nitride case, which is correlated with the lower surface energy of the ceramic. We have thoroughly characterized the electronic structure and determined that the polar covalent Al3sp-C(N)2s bonds constitute the primary interfacial bonding interaction. The larger overlapping bonding states at the Al/TiC interface reveal the reason why it exhibits relatively larger adhesion energy. Cleavage may take place preferentially at the interface, especially for the Al/TiN, which is in agreement with experimental results.; We employ density functional theory to investigate and compare Al/TiC and Al/TiN interfaces by electronic structures, relaxed atomic geometries and adhesions. The results show that the preferred bonding site is the interfacial At atoms above the ceramic's metalloid atoms for both systems. The calculated adhesion energies are quantitatively in agreement with other calculated and experimental results of At on the carbide and nitride. A detailed comparison of the adhesion energies and relaxed structures shows weaker bonding and less relaxation in the Al/nitride case, which is correlated with the lower surface energy of the ceramic. We have thoroughly characterized the electronic structure and determined that the polar covalent Al3sp-C(N)2s bonds constitute the primary interfacial bonding interaction. The larger overlapping bonding states at the Al/TiC interface reveal the reason why it exhibits relatively larger adhesion energy. Cleavage may take place preferentially at the interface, especially for the Al/TiN, which is in agreement with experimental results.
部门归属	chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;liu, lm (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;liu, lm (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china
关键词	Ceramic Interfaces Ceramic Interfaces Surface Energies Surface Energies Titanium Nitride Titanium Nitride First-principles First-principles Phase-formation Phase-formation Al Al Wettability Wettability Exchange Exchange Tin Tin Ag Ag
URL	查看原文 ; 查看原文
WOS记录号	WOS:000187579700014 ; WOS:000187579700014
引用统计	被引频次：73[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35928
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. M. Liu,S. Q. Wang,H. Q. Ye. Adhesion of metal-carbide/nitride interfaces: Al/TiC and Al/TiN, Adhesion of metal-carbide/nitride interfaces: Al/TiC and Al/TiN[J]. Journal of Physics-Condensed Matter, Journal of Physics-Condensed Matter,2003, 2003,15, 15(47):8103-8114, 8103-8114.
APA	L. M. Liu,S. Q. Wang,&H. Q. Ye.(2003).Adhesion of metal-carbide/nitride interfaces: Al/TiC and Al/TiN.Journal of Physics-Condensed Matter,15(47),8103-8114.
MLA	L. M. Liu,et al."Adhesion of metal-carbide/nitride interfaces: Al/TiC and Al/TiN".Journal of Physics-Condensed Matter 15.47(2003):8103-8114.