Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1563445 | Computational Materials Science | 2008 | 6 Pages |
Abstract
The phase stability, structural parameters, and site preference of LaCo13âxTx (TÂ =Â Cr, Mn, V, Ti) and LaCo13Hx are studied by using interatomic potentials based on Chen's lattice inversion technique. The results show that the ternary elements can decrease the cohesive energy markedly. It is proved that these elements can stabilize LaCo13âxTx with the NaZn13 structure. Also, we study the volume variation of LaCo13Hx with different temperature. After introducing H atoms, lattice constants and volumes of the compounds are increased significantly. Moreover, the hydrogen atoms preferentially occupy 24d sites. The calculated results indicate that the inverted pair potentials are valid for studying the structural properties of these kinds of materials and some related hydrides.
Keywords
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Ling-Ping Xiao, Jiang Shen, Lin Jia,