Magneto-volume effect in Fe_(n)Ti_(13-n)clusters during thermal expansion  

作　　者：黄建 蒋妍彦 李志超 张迪 钱俊平 李辉 Jian Huang;Yanyan Jiang;Zhichao Li;Di Zhang;Junping Qian;Hui Li(Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials,Ministry of Education,Shandong University,Jinan 250061,China)

机构地区：[1]Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials,Ministry of Education,Shandong University,Jinan 250061,China

出　　处：《Chinese Physics B》2023年第4期78-86,共9页中国物理B（英文版）

基　　金：the support from the National Natural Science Foundation of China(Grant No.52171038);key R&D projects in Shandong Province(Grant No.2021SFGC1001);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);new material demonstration platform construction project from Ministry of Industry and Information Technology of China(Grant No.2020-370104-34-03-043952-01-11)。

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_9Ti_(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_(n)Ti_(13-n)cluster thermal expansion magneto-volume effect magnetic moment 

分 类 号：O469[理学—凝聚态物理]