Phase stability, elastic properties, and hardness of Ti1-xAlxN from first-principles calculations
文献类型：期刊论文
| 作者 | Gao, Yang2; Chen, Shu-Ming3; Cao, Shuo3; Zhang, Shang-Zhou1; Djemia, Philippe4; Hu, Qing-Miao3 |
| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 2024-01-15 |
| 卷号 | 673页码:8 |
| 关键词 | Hardness Phase stability Elastic modulus First -principles calculations |
| ISSN号 | 0921-4526 |
| DOI | 10.1016/j.physb.2023.415449 |
| 通讯作者 | Cao, Shuo(scao14b@imr.ac.cn) ; Zhang, Shang-Zhou(szzhangyt@163.com) |
| 英文摘要 | 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. |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001112231400001 |
| 出版者 | ELSEVIER |
| 源URL | [http://ir.imr.ac.cn/handle/321006/177273]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Cao, Shuo; Zhang, Shang-Zhou |
| 作者单位 | 1.Yantai Univ, Inst Adv Studies Precis Mat, Qingquan Rd 30, Yantai 264005, Peoples R China 2.Northeastern Univ, State Key Lab Rolling & Automat, Wenhua Rd 11, Shenyang 110819, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Wenhua Rd 72, Shenyang 110016, 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 Ti1-xAlxN 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 Ti1-xAlxN from first-principles calculations.PHYSICA B-CONDENSED MATTER,673,8. |
| MLA | Gao, Yang,et al."Phase stability, elastic properties, and hardness of Ti1-xAlxN from first-principles calculations".PHYSICA B-CONDENSED MATTER 673(2024):8. |
入库方式： OAI收割
来源：金属研究所
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