The formation and migration of point defects and the thermodynamic behavior of TiD2 by first-principles calculations
Source abstract
Abstract
TiD 2 has important applications in nuclear materials, for example neutron generator. Therefore, it is of great importance to study the evolution of the defects in TiD 2 during the service. In this work, first-principles calculations are performed to study the formation and migration behaviors of point defects in TiD 2, as well as the phase stability of TiD 2 . The formation energies of Ti vacancy (V Ti) and D vacancy (V D) in TiD 2 are 2.34 and 0.73 eV, respectively. The migration barriers of V D are 0.80 and 0.66 eV for the migration path within ab plane and bc plane, respectively, which is much lower than the those of the interstitial D atoms. So, the predominant diffusion mechanism of a D atom in TiD 2 is the vacancy hopping mechanism. Furthermore, we find that V Ti will trap interstitial D atoms and D vacancies. At last, the thermal stability of TiD 2 is investigated and we find that interstitial D atoms and D vacancies are formed during the molecular dynamics simulations at 1200 K. This work presents a microscopic picture for the formation and transformation of the point defects in TiD 2.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Nuclear Materials and Properties · Fusion materials and technologies · Machine Learning in Materials Science
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (34)
Show source-provided references
1. A novel method to survey parameters of an ion beam and its interaction with a target10.1016/j.nimb.2017.02.092 ↗
2. Surface characteristics of titanium deuteride film implanted with deuterium ion beam10.1016/j.vacuum.2013.04.010 ↗
3. Negative ion-driven associated particle neutron generator10.1016/j.nima.2015.09.097 ↗
4. Neutron generators developed at LBNL for homeland security and imaging applications10.1016/j.nimb.2007.04.192 ↗
5. A d–D neutron generator using a titanium drive-in target10.1016/j.nimb.2008.01.012 ↗
6. A study of hydrogen absorption and desorption by titanium10.1016/0022-3115(81)90566-3 ↗
7. Neutronics and nuclear data issues in ITER and their validation10.1016/j.fusengdes.2008.04.009 ↗
8. A comparative study between pure titanium and titanium deuteride targets used for neutron generator10.1016/j.surfcoat.2012.06.083 ↗
9. Perspectives on titanium science and technology10.1016/j.actamat.2012.10.043 ↗
10. The hydrogen embrittlement of titanium-based alloys10.1007/s11837-005-0115-0 ↗
11. Effects of hydrogen on fatigue behavior of near-alpha titanium alloys10.1016/j.scriptamat.2018.03.027 ↗
12. First principles characterisation of brittle transgranular fracture of titanium hydrides10.1016/j.actamat.2016.07.037 ↗
13. Hydrides in α-Ti: characterization and effect of applied external stresses10.1016/j.actamat.2005.06.004 ↗
14. The deformation behaviors of gamma hydrides in titanium under cyclic straining10.1016/S1359-6454(02)00495-0 ↗
15. An investigation on structure, deformation and fracture of hydrides in titanium with a large range of hydrogen contents10.1016/j.actamat.2004.04.024 ↗
16. Thermal desorption of tritium and helium in aged titanium tritide films10.1016/j.ijhydene.2014.05.102 ↗
17. Hydriding of titanium: recent trends and perspectives in advanced characterization and multiscale modeling10.1016/j.cossms.2022.101020 ↗
18. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium10.1103/PhysRevB.49.14251 ↗
19. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
20. From ultrasoft pseudopotentials to the projector augmented-wave method10.1103/PhysRevB.59.1758 ↗
21. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
22. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
23. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
24. Ab initio thermodynamics investigation of titanium hydrides10.1016/j.commatsci.2014.10.029 ↗
25. Electronic structure and energetics of the tetragonal distortion for TiH 2, ZrH 2, and HfH 2: a first-principles study10.1103/PhysRevB.80.184103 ↗
26. The metal-hydrogen system: basic bulk properties
27. Ab initio study of point defects in magnesium oxide10.1103/PhysRevB.76.184103 ↗
28. A fast and robust algorithm for Bader decomposition of charge density10.1016/j.commatsci.2005.04.010 ↗
29. First principles study of foreign interstitial atom (carbon, nitrogen) interactions with intrinsic defects in tungsten10.1016/j.jnucmat.2012.07.008 ↗
30. Frequency factors and isotope effects in solid state rate processes10.1016/0022-3697(57)90059-8 ↗
31. Native point defects in ZnO10.1103/PhysRevB.76.165202 ↗
32. Molecular dynamics simulations of the metallic behavior of the Si(001) surface at high temperatures10.1103/PhysRevB.77.113302 ↗
33. Thermodynamic analysis of the Ti-H and Zr-H binary phase diagrams10.2320/jinstmet.71.721 ↗
34. Thermodynamic description of theTi-H system