Hf-HfC-HfN Ternary
Published: 21 May 2024| Version 2 | DOI: 10.17632/x95w2tb2gd.2
Contributors:
Xiaochuan Tang, Description
The data are for the predicted structure on the convex hull of Hf-HfC-HfN ternary system The volume per Hf means the average volume of HfCxNy. And the molar electronic entropy is also for HfCxNy.
Files
Steps to reproduce
see DFT simulation parameters in the paper "Density functional theory predictions of the Hf-HfC-HfN ternary: Phase stability and properties" https://doi.org/10.1016/j.commatsci.2024.112803
Institutions
Colorado State University
Categories
Density Functional Theory, Transition Metal Carbide, Phase Diagram
Funding
National Science Foundation
NSF-DMR-2026766
National Science Foundation
NSF-DMR-2026760