The influence of lattice vibrations and electronic free energy on phase stability of titanium silicides and Si solubility in hcp titanium: A DFT study
Source abstract
Abstract
Abstract In this paper, we evaluated the influence of vibrational and electronic free energy on the thermodynamic phase stability of the Ti5Si3, Ti3Si, Ti6Si3, and other silicides in the binary Ti-Si system and the solubility of Si in α -Ti within the density functional theory and harmonic approximation. We showed, that vibrational and electronic free energy thermodynamically stabilize the Ti3Si silicide and destabilize the Ti6Si3 silicide with respect to the Ti5Si3 and α -Ti. According to our calculations, the transition from equilibrium of Si solid solution with the Ti5Si3 silicide to the equilibrium of Si solid solution with the Ti3Si silicide should be at ∼ 900 K. The account of both the vibrational and electronic free energy increase the calculated solubility limit of Si in α -Ti and make it closer to the experimental one.
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OpenAlex topics: Semiconductor materials and interfaces · Intermetallics and Advanced Alloy Properties · MXene and MAX Phase Materials
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References (42)
Show source-provided references
1. Fabrication of ultra-fine grained and dispersion-strengthened titanium materials by spark plasma sintering10.1016/j.msea.2006.07.143 ↗
2. Microstructure and properties of ultrafine-grained and dispersion-strengthened titanium materials for implants10.1007/s10853-007-2160-2 ↗
3. Silicide precipitation in the Ti-Zr-Al-Si system10.1007/BF02811609 ↗
4. Dynamic strain ageing in some titanium-silicon alloys10.1016/0022-5088(73)90137-9 ↗
5. Creep resistance and embrittlement of a Ti-6%Al-5%Zr-1%W-0.4% Si alloy10.1016/0022-5088(74)90008-3 ↗
6. The creep behaviour of some silicon-containing titanium alloys10.1016/0022-5088(75)90195-2 ↗
7. Creep of titanium-silicon alloys10.1007/BF02817886 ↗
8. The effect of long-term high temperature exposure on the structure and properties of the titanium alloy Ti 5331S10.1016/0001-6160(88)90082-X ↗
9. Effect of silicon on corrosion resistance of Ti-Si alloys10.1016/j.mseb.2010.09.006 ↗
10. Coupled phase diagrams and thermochemical data for transition metal binary systems-VI10.1016/0364-5916(79)90020-8 ↗
11. Thermodynamic optimization of the Ti-Si system
12. Experimental investigation and thermodynamic calculation of the titanium-silicon-carbon system10.1111/j.1151-2916.2000.tb01170.x ↗
13. Multicomponent Ti-Si-based systems, nato science series II: mathematics
14. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
15. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
16. Ab initio-based prediction and TEM study of silicide precipitation in titanium10.1016/j.commatsci.2014.08.010 ↗
17. Structural stability of intermetallic phases in the Si-Ti system. Point defects andchemical potentials in D88-Si3Ti5 phase10.1016/j.intermet.2010.03.028 ↗
18. First-principles calculations of phase stability in the Ti-Zr-Si ternary system10.1016/j.calphad.2012.02.003 ↗
19. Phase relations in the Ti-Si-C system10.1016/0955-2219(91)90067-A ↗
20. Phase equilibria and transformations in a Ti-Zr-Si system10.1007/BF02664663 ↗
21. Investigation of the interaction between the components in the Ti-{Si, Ge}-Sb systems at 670 K10.1016/j.jallcom.2003.08.015 ↗
22. On the peritectoid Ti3Si formation in Ti-Si alloys10.1016/j.matchar.2005.09.009 ↗
23. Evaluation of Ti3Si phase stability from heat-treated, rapidly solidified Ti-Si alloys10.1007/s11669-009-9610-2 ↗
24. The crystallography of the precipitation of Ti5Si3 in Ti-Si alloys10.1016/0001-6160(88)90007-7 ↗
25. Evolution of the microstructure and hardness of the Ti-Si alloys during high temperature heat-treatment10.1016/j.jallcom.2009.01.017 ↗
26. Structure and mechanical properties of as-cast Ti-Si alloys10.1016/j.intermet.2013.12.004 ↗
27. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
28. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
29. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
30. High-precision sampling for Brillouin-zone integration in metals10.1103/PhysRevB.40.3616 ↗
31. First principles phonon calculations in materials science10.1016/j.scriptamat.2015.07.021 ↗
32. Enthalpy Increment Measurements from 4.5 K to 350 K and the Thermodynamic Properties of the Titanium Silicide Ti 5 Si 3 (cr)10.1021/je950288l ↗
33. Enthalpy increment measurements from 4.5 K to 350 K and the thermodynamic properties of the titanium silicide TiSi(cr)†10.1021/je9802120 ↗
34. Enthalpy increment measurements from 4.5 to 350 K and the thermodynamic properties of titanium disilicide(cr) to 1700 K10.1021/je00022a020 ↗
35. Ansara · 1998
36. Thermodynamics of the phase formation of the titanium silicides10.1021/cm950386q ↗
37. Standard enthalpies of formation of some 3d transition metal silicides by high temperature direct synthesis calorimetry10.1016/S0925-8388(97)00528-8 ↗
38. Standard enthalpies of formation of TiSi2 and VSi2 by high-temperature calorimetry10.1007/BF02665321 ↗
39. Ab initio study of the structural stability of TiSi2 compounds10.1063/1.2000340 ↗
40. A thermodynamic evaluation of four Si-M (M = Mo, Ta, Ti, W) binary systems10.1016/0364-5916(89)90007-2 ↗
41. Large vibrational effects upon calculated phase boundaries in Al-Sc10.1103/PhysRevLett.86.448 ↗
42. Ab initio thermodynamics investigation of titanium hydrides10.1016/j.commatsci.2014.10.029 ↗