Atomic structure and mechanical properties of BC2N superlattice

作者：Wu, Bi Ru; Huang, Zhi Quan; Su, Wan Sheng; Hsieh, Yun Yi; Chuang, Feng Chuan^*

来源：Diamond and Related Materials, 2010, 19(11): 1341-1347.

DOI：10.1016/j.diamond.2010.06.022

• density functional theory
• superhard materials
• carbon-based materials
• mechanical property
• greedy algorithm

Structural motifs for the BC2N superlattices were identified from a systematic search based on a greedy algorithm. Using a tree data structure, we have retrieved seven structural models for c-BC2N 1 x 1 x 1 lattice which were identified previously by Sun et al. [Phys. Rev. B 64, 094108 (2001)]. Furthermore, the atomic structures with the maximum number of C-C bonds for c-BC2N 2 x 2 x 2, 3 x 3 x 3, and 4 x 4 x 4 superlattices were found by imposing the greedy algorithm in the tree data structure. This new structural motif has not been previously proposed in the literature. A total of up to 512 atoms in the c-BC2N superlattice are taken into consideration. The atoms in these superlattices are in diamond-like structural form. Furthermore, the C atoms, as well as B and N atoms, form the octahedral motif separately. The octahedral structure consisting of C is bounded with (111) facets, and each facet is interfaced to a neighboring octahedral structure consisting of B and N atoms. The electronic and mechanical properties of newly identified low energy structures were analyzed.

• 单位
  中山大学; 长春大学