Magneto-volume effect in FenTi13-n clusters during thermal expansion

doi:10.1088/1674-1056/acaf2e

中国物理B ›› 2023, Vol. 32 ›› Issue (4): 46501-046501.doi: 10.1088/1674-1056/acaf2e

Magneto-volume effect in Fe_nTi_13-n clusters during thermal expansion

Jian Huang(黄建), Yanyan Jiang(蒋妍彦), Zhichao Li(李志超), Di Zhang(张迪), Junping Qian(钱俊平), and Hui Li(李辉)^†

Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, China

收稿日期:2022-08-17 修回日期:2022-12-28 接受日期:2022-12-30 出版日期:2023-03-10 发布日期:2023-03-14
通讯作者: Hui Li E-mail:lihuilmy@hotmail.com
基金资助:
We would like to acknowledge the support from the National Natural Science Foundation of China (Grant No. 52171038) as well as key R&D projects in Shandong Province (Grant No. 2021SFGC1001). This work is also supported by the Special Funding in the Project of the Taishan Scholar Construction Engineering and the program of Jinan Science and Technology Bureau (Grant No. 2020GXRC019) as well as new material demonstration platform construction project from Ministry of Industry and Information Technology of China (Grant No. 2020-370104-34-03-043952-01-11).

Magneto-volume effect in Fe_nTi_13-n clusters during thermal expansion

Jian Huang(黄建), Yanyan Jiang(蒋妍彦), Zhichao Li(李志超), Di Zhang(张迪), Junping Qian(钱俊平), and Hui Li(李辉)^†

Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, China

Received:2022-08-17 Revised:2022-12-28 Accepted:2022-12-30 Online:2023-03-10 Published:2023-03-14
Contact: Hui Li E-mail:lihuilmy@hotmail.com
Supported by:
We would like to acknowledge the support from the National Natural Science Foundation of China (Grant No. 52171038) as well as key R&D projects in Shandong Province (Grant No. 2021SFGC1001). This work is also supported by the Special Funding in the Project of the Taishan Scholar Construction Engineering and the program of Jinan Science and Technology Bureau (Grant No. 2020GXRC019) as well as new material demonstration platform construction project from Ministry of Industry and Information Technology of China (Grant No. 2020-370104-34-03-043952-01-11).

1. 2023-046501-SI.pdf(616KB)

摘要/Abstract

摘要： Ab initio molecular dynamics calculations have been carried out to search for the ground state structure of Fe$_{n}$Ti$_{13-n}$ clusters and measure the thermal expansion of Fe$_{n}$Ti$_{13-n}$. The volume of Fe$_{n}$Ti$_{13-n}$ clusters during thermal expansion is jointly determined by anharmonic interaction and magneto-volume effect. It has been found that Fe$_{6}$Ti$_{7}$, Fe$_{9}$Ti$_{4}$, Fe$_{11}$Ti$_{2}$, and Fe$_{13}$ clusters can exhibit the remarkable magneto-volume effect with abnormal volume behaviors and magnetic moment behaviors during thermal expansion. A prerequisite for the magneto-volume effect of Fe$_{n}$Ti$_{13-n}$ clusters during thermal expansion has been revealed and the magnitude of the magneto-volume is also approximately determined. Furthermore, the magneto-volume behaviors of Fe$_{n}$Ti$_{13-n}$ clusters are qualitatively characterized by the energy contour map. Our results shed light on the mechanism of the magneto-volume effect in Fe$_{n}$Ti$_{13-n}$ clusters during thermal expansion, which can guide the design of nanomaterials with zero expansion or even controllable expansion properties.

关键词: Fe_nTi_13-n cluster, thermal expansion, magneto-volume effect, magnetic moment

Abstract: Ab initio molecular dynamics calculations have been carried out to search for the ground state structure of Fe$_{n}$Ti$_{13-n}$ clusters and measure the thermal expansion of Fe$_{n}$Ti$_{13-n}$. The volume of Fe$_{n}$Ti$_{13-n}$ clusters during thermal expansion is jointly determined by anharmonic interaction and magneto-volume effect. It has been found that Fe$_{6}$Ti$_{7}$, Fe$_{9}$Ti$_{4}$, Fe$_{11}$Ti$_{2}$, and Fe$_{13}$ clusters can exhibit the remarkable magneto-volume effect with abnormal volume behaviors and magnetic moment behaviors during thermal expansion. A prerequisite for the magneto-volume effect of Fe$_{n}$Ti$_{13-n}$ clusters during thermal expansion has been revealed and the magnitude of the magneto-volume is also approximately determined. Furthermore, the magneto-volume behaviors of Fe$_{n}$Ti$_{13-n}$ clusters are qualitatively characterized by the energy contour map. Our results shed light on the mechanism of the magneto-volume effect in Fe$_{n}$Ti$_{13-n}$ clusters during thermal expansion, which can guide the design of nanomaterials with zero expansion or even controllable expansion properties.

Key words: Fe_nTi_13-n cluster, thermal expansion, magneto-volume effect, magnetic moment

中图分类号: (Thermal expansion; thermomechanical effects)

65.40.De

Jian Huang(黄建), Yanyan Jiang(蒋妍彦), Zhichao Li(李志超), Di Zhang(张迪), Junping Qian(钱俊平), and Hui Li(李辉). Magneto-volume effect in Fe_nTi_13-n clusters during thermal expansion[J]. 中国物理B, 2023, 32(4): 46501-046501.

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Magneto-volume effect in Fe_nTi_13-n clusters during thermal expansion

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