Phase stability, elastic properties, and hardness of Ti<sub>1-x</sub>Al<sub>x</sub>N from first-principles calculations

doi:10.1016/j.physb.2023.415449

IMR OpenIR

	Phase stability, elastic properties, and hardness of Ti_1-xAl_xN from first-principles calculations
	Gao, Yang 1; Chen, Shu-Ming 2; Cao, Shuo 2; Zhang, Shang-Zhou 3; Djemia, Philippe 4; Hu, Qing-Miao 2
通讯作者	Cao, Shuo(scao14b@imr.ac.cn) ; Zhang, Shang-Zhou(szzhangyt@163.com)
	2024-01-15
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	673 页码:8
摘要	The curve of the hardness of ternary nitride Ti1-xAlxN against the Al content x is convex shaped with a maximum at x similar to 0.6, of which the mechanism remains to be further explored. The present work scrutinizes the phase stability and elastic modulus of Ti1-xAlxN against the Al content x by using a first principles method as they are highly pertinent to the hardness of the system. It is shown that the cubic B1 structure is more stable than the hexagonal structure (Bk) for x < similar to 0.75 whereas the hexagonal structure (B4) is more stable than the cubic B1 structure for x > similar to 0.75. The hardness of both B1- and B4-Ti1-xAlxN evaluated with the calculated elastic modulus become higher with increasing x. B1-Ti1-xAlxN is harder than B4-Ti1-xAlxN. Besides the composition dependent hardness of the individual B1- and B4-Ti1-xAlxN, the phase decomposition contributes to the convex shaped hardness of Ti1-xAlxN against x. The work presents a clear picture on how the chemical composition and phase transition influence jointly on the hardness of Ti1-xAlxN.
关键词	Hardness Phase stability Elastic modulus First -principles calculations
DOI	10.1016/j.physb.2023.415449
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:001112231400001
出版者	ELSEVIER
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/177274
专题	中国科学院金属研究所
通讯作者	Cao, Shuo; Zhang, Shang-Zhou
作者单位	1.Northeastern Univ, State Key Lab Rolling & Automat, Wenhua Rd 11, Shenyang 110819, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, Peoples R China 3.Yantai Univ, Inst Adv Studies Precis Mat, Qingquan Rd 30, Yantai 264005, Peoples R China 4.Univ Paris 13, Sorbonne Paris Cite, LSPM, CNRS3407, F-93430 Villetaneuse, France
推荐引用方式 GB/T 7714	Gao, Yang,Chen, Shu-Ming,Cao, Shuo,et al. Phase stability, elastic properties, and hardness of Ti_1-xAl_xN from first-principles calculations[J]. PHYSICA B-CONDENSED MATTER,2024,673:8.
APA	Gao, Yang,Chen, Shu-Ming,Cao, Shuo,Zhang, Shang-Zhou,Djemia, Philippe,&Hu, Qing-Miao.(2024).Phase stability, elastic properties, and hardness of Ti_1-xAl_xN from first-principles calculations.PHYSICA B-CONDENSED MATTER,673,8.
MLA	Gao, Yang,et al."Phase stability, elastic properties, and hardness of Ti_1-xAl_xN from first-principles calculations".PHYSICA B-CONDENSED MATTER 673(2024):8.