Insight into Point Defects and Complex Defects in β-Mo<sub>2</sub>C and Carbide Evolution from First Principles

Insight into Point Defects and Complex Defects in β-Mo<sub>2</sub>C and Carbide Evolution from First Principles

In this paper, first principles method was adopted to investigate the point defects, Vanadium-related defects and defect combinations (vacancy (V), substitutional (S) and/or interstitial (I)) in molybdenum β-Mo<sub>2</sub>C and explore the use of first principles calculation data in anal...

Full description

Bibliographic Details
Main Authors: Jing Guo, Yunli Feng, Cong Tang, Li Wang, Xiaoliang Qing, Qingxiang Yang, Xuejun Ren
Format: Article
Language:English
Published: MDPI AG 2022-07-01
Series:Materials
Subjects:
point defect
β-molybdenum carbides (Mo<sub>2</sub>C)
first-principles calculation
defect combination
formation energy
phase transition
Online Access:https://www.mdpi.com/1996-1944/15/13/4719

Internet

https://www.mdpi.com/1996-1944/15/13/4719

Similar Items