Materials Chemistry, RWTH Aachen University, Aachen, Germany.
J Phys Condens Matter. 2010 Jul 28;22(29):292203. doi: 10.1088/0953-8984/22/29/292203. Epub 2010 Jul 2.
Transition metal oxide Magnéli phases are traditionally described as crystallographic shear structures. Some of these phases feature a layered crystal structure based on deformed metal-oxygen octahedra. Here, we describe the correlation between structure, decohesion energies and elastic properties of WO(3), ReO(3), MoO(2), VO(2), V(2)O(5) and TiO(2) using ab initio calculations. Decohesion energies and elastic constants C(44) are inversely proportional to the original distance between the cleaved layers and correspond to the screened Coulomb potential. This can be understood based on the electronic structure. The bond strength decreases rapidly as the distance is increased, resulting in weak coupling between the layers, which in turn causes the formation of easily plastically deformable structures.
传统上，过渡金属氧化物 Magnéli 相被描述为晶体结构的切变结构。其中一些相具有基于变形的金属-氧八面体的层状晶体结构。在这里，我们使用从头算计算描述了 WO(3)、ReO(3)、MoO(2)、VO(2)、V(2)O(5)和 TiO(2)的结构、解理能和弹性性质之间的相关性。解理能和弹性常数 C(44)与原始的层间距离成反比，与屏蔽库仑势相对应。这可以根据电子结构来理解。随着距离的增加，键强度迅速下降，导致层间的耦合较弱，从而导致形成容易发生塑性变形的结构。
