First-Principles Calculation of the Vacancy Formation Energy in VC

Abstract:

The ab inttio density functional theory had been used to calculate the vacancy formation energy of C in the vanadium carbide, to reveal the effects of super-cell size and parameters k points. It turned out that,the calculation model of C vacancy formation energy in VC should be contain 64 atoms, while the K grid meshed 5x5x5 above using the Monkhorst-Pack method. And due to the vacancy formation energy of C 6.76eV, the high vacancy concentration of VC could be caused by simple thermal vibration. These researches not only had a certain value to know VC properties, but also had great significance to rediscover the forming of vacancy.

• Periodical: Advanced Materials Research (Volumes 887-888)
• Pages: 966-969
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.887-888.966
• Online since: February 2014
• Authors: Shi Yang Sun*, Ping Ping Xu, Xue Jie Liu, Xin Tan
• Keywords: First-Principle, Vacancy Formation Energy, VC

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