Negative thermal expansion in the Ruddlesden-Popper calcium titanates
文献类型：期刊论文
| 作者 | Koocher, Nathan Z.; Huang, Liang-Feng; Rondinelli, James M. |
| 刊名 | PHYSICAL REVIEW MATERIALS
 |
| 出版日期 | 2021 |
| 卷号 | 5期号:5 |
| 关键词 | TOTAL-ENERGY CALCULATIONS HIGH-PRESSURE LAYERED PEROVSKITES MGSIO3 PEROVSKITE PHASE-STABILITY DISCOVERY THERMODYNAMICS |
| 英文摘要 | Materials exhibiting negative thermal expansion (NTE) are important for the fabrication and operation of microelectronic devices and optical systems. As an important group of Ruddlesden-Popper (RP) perovskites, calcium titanates Can+1TinO3n+1 [(CTO), n = 1, 2, ..., infinity] have layered structures and may exhibit quasi-two-dimensional (quasi-2D) NTE within their three-dimensional structural architectures. In this paper, combining density-functional-theory calculations and the self-consistent quasiharmonic approximation method, we investigate the variation of the quasi-2D character of the phonon spectra and thermal expansion in the Can+1TinO3n+1 family (n = 1-3, and infinity) with respect to n. We find that a quasi-2D NTE mechanism is active in the RP-CTOs at n of 1-3, whereas a quasi-rigid-unit mode mechanism is active at n = infinity (i.e., the perovskite phase). We find a NTE trend with layer number for the orthorhombic materials comprising the RP series, but the monoclinic polymorph is an outlier. For the orthorhombic members, we find the critical pressure for NTE increases with increasing n, but the NTE critical temperature decreases (when materials are compared at the same pressure). Additionally, the elastic moduli can be used as effective descriptors for this layer-dependent behavior of the NTE, i.e., the stiffer the RP-CTO then the lower its NTE. We also propose the integrated NTE capacity to capture the correlation between the quasi-2D NTE and n, and it monotonically decreases with increasing n. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/21948]  |
| 专题 | 中国科学院宁波材料技术与工程研究所 2021专题_期刊论文 |
| 作者单位 | Rondinelli, JM (corresponding author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. |
| 推荐引用方式 GB/T 7714 | Koocher, Nathan Z.,Huang, Liang-Feng,Rondinelli, James M.. Negative thermal expansion in the Ruddlesden-Popper calcium titanates[J]. PHYSICAL REVIEW MATERIALS,2021,5(5). |
| APA | Koocher, Nathan Z.,Huang, Liang-Feng,&Rondinelli, James M..(2021).Negative thermal expansion in the Ruddlesden-Popper calcium titanates.PHYSICAL REVIEW MATERIALS,5(5). |
| MLA | Koocher, Nathan Z.,et al."Negative thermal expansion in the Ruddlesden-Popper calcium titanates".PHYSICAL REVIEW MATERIALS 5.5(2021). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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