Atomistic simulation for disordered rare-earth compounds SMCo7 and Sm(Co,Ti)(7)

作者：Guo Jianggui^*; Chen Nanxian; Shen Jiang

来源：Journal of Alloys and Compounds, 2006, 425(1-2): 14-23.

DOI：10.1016/j.jallcom.2006.01.057

• rare-earth compounds
• transition metal compounds
• crystal structure
• computer simulations
• preferential site ordering

The transition process from ordered SMCo5 (CaCu5-type) to disordered SMCo7 (ThCu7-type) is successfully simulated by using inverted ab initio pair potentials. The structure properties of this disordered TbCu7-type compound, including lattice constants, X-ray diffraction, phase stability, site preference have been calculated and the calculated results are in good agreement with the experimental data. Also, a new structure deformation of 3g sublattice in SMCo7-xTix is reported.

• 出版日期2006-11-30
• 单位清华大学; 北京科技大学