High-pressure phase transition of alkali metal–transition metal deuteride Li2PdD2
Abstract
A combined theoretical and experimental study of lithium palladium deuteride (Li2PdD2) subjected to pressures up to 50 GPa reveals one structural phase transition near 10 GPa, detected by synchrotron powder x-ray diffraction, and metadynamics simulations. The ambient-pressure tetragonal phase of Li2PdD2 transforms into a monoclinic C2/m phase that is distinct from all known structures of alkali metal–transition metal hydrides/deuterides. The structure of the high-pressure phase was characterized using ab initio computational techniques and from refinement of the powder x-ray diffraction data. In the high-pressure phase, the PdD2 complexes lose molecular integrity and are fused to extended [PdD2]∞ chains. The discovered phase transition and new structure are relevant to the possible hydrogen storage application of Li2PdD2 and alkali metal–transition metal hydrides in general.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Jun 19, 2017
- Source ID
- 10.1063/1.4986245
Entities
People
- Albert Epshteyn
- Alexander Goncharov
- Andrew P Purdy
- Arnab Majumdar
- Elissaios Stavrou
- Hui Wang
- Vitali Prakapenka
- Yansun Yao
Organizations
- Canadian Light Source
- Carnegie Institution for Science
- Chinese Academy of Sciences
- Defense Advanced Research Projects Agency
- Jilin University
- Lawrence Livermore National Laboratory
- National Science Foundation
- Natural Sciences and Engineering Research Council
- United States Department of Energy
- United States Naval Research Laboratory
- University of Chicago
- University of Saskatchewan