Journal
ACS OMEGA
Volume 3, Issue 9, Pages 11477-11485Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsomega.8b01602
Keywords
-
Categories
Funding
- National Natural Science Foundation of China [11574289]
- 111 Project of the Education Ministry of China [B07033]
- Special Program for Applied Research on Supercomputation of the NSFC-Guangdong Joint Fund (2nd phase) [U1501501]
Ask authors/readers for more resources
Materials under high pressure often exhibit unusual physical and chemical behaviors. We investigated the Sc-N system under high pressure in the range of 0-110 GPa using variable-composition methodology implemented in Universal Structure Predictor: Evolutionary Xtallograpgy (USPEX) in conjunction with Vienna Ab Initio Simulation Package (VASP). The calculation led to prediction of new thermodynamically stable compounds, Sc4N3, Sc8N7, ScN3, and ScN5, and also phase transition of ScN5 from triclinic to monoclinic at 104 GPa. These results are important to understand the structure of Sc-N compounds under high pressure and their elastic and electronic properties.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available