Prediction of thermodynamically stable Li–B compounds at ambient pressure
Abstract
To clarify controversial structures and phase stability in the Li–B system, we predicted energetically favorable compositions and crystal structures of the Li–B binary system at ambient pressure, mainly including Li6B5, LiB2, and LiB3, from ab initio evolutionary structure simulations and further investigated physical properties of stable Li–B compounds using first-principles methods.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jan 01, 2017
- Source ID
- 10.1039/c6cp08900c
Entities
People
- Artem Oganov
- Chaohao Hu
- Dian-Hui Wang
- Guang-hui Rao
- Huai-ying Zhou
- Yan Zhong
Organizations
- Central South University
- Defense Advanced Research Projects Agency
- Guilin University of Electronic Technology
- Moscow Institute of Physics and Technology
- National Natural Science Foundation of China
- School of Materials, University of Manchester
- Skolkovo Institute of Science and Technology