Effect of pressure of vanadium nitride using XRD and DFT

ABSTRACT

In this study, synchrotron radiation X-ray diffraction is used to study the equation of state of vanadium nitride in a diamond anvil cell at room temperature. Experimental results reveal the high stability of the cubic structure up to 76 GPa pressure. In addition, the bulk modulus of vanadium nitride derived from XRD data is K₀= 328.4(2.8) GPa with K₀′ = 5.86(0.14). Finally, the high pressure compression behavior is investigated to 80 GPa using density functional theory of first-principle calculations, and the obtained bulk elastic modulus is 316 GPa. Vanadium nitride is not magnetic in the whole pressure range and is metallic.

Highlights

• We have investigated the equation of state of VN under high pressure with silicone oil as the pressure transmitting medium to 76 GPa.

• It was found that the face-centred cubic structure of VN maintains the maximum pressure of 76 GPa.

• We have carried out first-principles calculations and obtained the equation of state, band structure, and electronic density of state of VN to 80 GPa.

KEYWORDS:

• High pressure
• in-situ X-ray diffraction; equation of state
• vanadium nitride
• first-principles calculations

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

Financial supports from the Open fund project of Industrial Technology Institute of School of Intelligent Manufacturing of Sichuan University of Arts and Science, China [ZNZZ2101]. The synchrotron radiation XRD experiments were carried out with the support of the 4W2 beamline at Beijing Synchrotron Radiation Facility (BSRF), which is supported by the Chinese Academy of Sciences [KJCX2-SW-N03 and KJCX2-SW-N20].