Effect of carbon vacancies on thermodynamic properties of TiC–ZrC mixed carbides
Source abstract
Abstract
Thermodynamic properties of a TiZrC mixed carbide system are investigated by first-principles methods within density functional theory. Carbon vacancies are found to have a significant contribution to the thermodynamics of TiZrC mixed carbides. The temperature effect on the thermodynamic properties of the system is calculated taking into consideration the corresponding electronic and vibrational thermal excitations.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Advanced materials and composites · Intermetallics and Advanced Alloy Properties · MXene and MAX Phase Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (37)
Show source-provided references
1. Cubic carbides10.1126/science.152.3718.34 ↗
2. Toth · 1971
3. On spinodal decomposiition in magnetron – sputtered (Ti,Zr) nitride and carbide thin films10.1016/0040-6090(89)90868-7 ↗
4. Gusev · 2001
5. First-principles study of elastic and stability properties of ZrC–ZrN and ZrC–TiC alloys
6. Binary and ternary metal carbides based upon Ti, Zr and Hf10.1016/j.jpcs.2005.02.002 ↗
7. Combined ab-initio and experimental assessment of A1−xBxC mixed carbides10.1016/j.calphad.2008.07.014 ↗
8. First-principles phase diagram calculations for the HfC–TiC, ZrC–TiC, and HfC–ZrC solid solutions10.1103/PhysRevB.80.134112 ↗
9. Ab initio study of phase equilibria in TiCx10.1103/PhysRevLett.88.015505 ↗
10. First-principles based calculation of binary and multicomponent phase diagrams for titanium carbonitride10.1016/j.calphad.2008.04.007 ↗
11. Ab initio calculations of kinetic properties in ZrC and TiC carbides10.4028/www.scientific.net/SSP.172-174.990 ↗
12. Vacancy-cluster mechanism of metal–atom diffusion in substoichiometric carbides10.1103/PhysRevB.87.054203 ↗
13. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
14. Vitos · 2007
15. Coherent-potential approximation for a nonoverlapping-muffin–tin-potential model of random substitutional alloys10.1103/PhysRevB.5.2382 ↗
16. Screened Coulomb interactions in metallic alloys. I. Universal screening in the atomic-sphere approximation10.1103/PhysRevB.66.024201 ↗
17. Order – N Green׳s function technique for local environment effects in alloys10.1103/PhysRevLett.76.4203 ↗
18. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
19. Special points for Brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
20. Thermal properties of the inhomogeneous electron gas10.1103/PhysRev.137.A1441 ↗
21. Fermi–Dirac distribution10.1103/PhysRevB.52.11502 ↗
22. Phase stabilities and structural relaxations in substoichiometric TiC1−x10.1103/PhysRevB.63.165116 ↗
23. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
24. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
25. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
26. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation10.1103/PhysRevB.46.6671 ↗
27. Calculated thermal properties of metals10.1103/PhysRevB.37.790 ↗
28. Grimvall · 1999
29. Andersson · 2002 · vol. 26 · 273
30. A “sub-regular” solution model and its application to some binary alloy systems10.1016/0001-6160(53)90059-5 ↗
31. Ab initio study on elastic and thermodynamical properties of Ti1−xZrxC10.1140/epjb/e2009-00165-8 ↗
32. Elastic properties, thermal expansion coefficients and electronic structures of Ti0.75X0.25C carbides10.1016/j.jpcs.2007.05.008 ↗
33. Estimation of thermal expansion behaviour of some refractory carbides and nitrides10.1023/A:1018621801987 ↗
34. Low‐temperature elastic properties of ZrC and TiC10.1063/1.1707923 ↗
35. Ab initio calculations of elastic properties of Pt–Sc alloys10.1016/j.intermet.2008.04.016 ↗
36. First-principles study of elastic properties of Cr- and Fe-rich Fe–Cr alloys10.1103/PhysRevB.84.024106 ↗
37. Effect of temperature on the elastic anisotropy of pure Fe and Fe0.9Cr0.1 random alloy10.1103/PhysRevLett.107.205504 ↗