Abstract
In this work, the density functional theory (DFT) and general gradient approximation (GGA) are used to study the thermodynamic properties of rock-salt bulk structure of zirconium nitride (ZrN) and its alloy with carbon in replace of nitrogen atoms (x = 0.125, 0.25, 0.375, and 0.5). The Debye model is applied to investigate the behavior of volume, bulk modulus, Debye temperature, Gibbs free energy, and heat capacity (at constant pressure and volume) as functions of temperature and pressure. All of the results proved that alloy compounds are not much affected by temperature and pressure. Therefore, it is concluded that these compounds are thermodynamically stable and can be good candidates for hard coating applications.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
