Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1563453 | Computational Materials Science | 2008 | 6 Pages |
Abstract
The elastic and electronic properties of hypothetical CoN3 and RhN3 with cubic skutterudite structure were studied by first principles calculations based on density functional theory. By choosing different initial geometries, two local minima or modifications were located on the potential energy surface, termed as modifications I and II. Both compounds are mechanically stable. For each compound, modification I is lower in energy than II. Thermodynamically stable phases can be achieved by applying pressures. Modification II is lower in energy than I at above 50Â GPa for both compounds.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Zhijian Wu, Jian Meng,