journal article·2023-05

Structure and mobility of -type screw dislocation in presence of H in α-Ti from first-principles

Yunping Jia, Shuanglin Hu, Xiaosong Zhou, Liqun Shi

Acta Materialia· Volume 250
Publisher page

Abstract

Hydrogen has both negative and positive effects on the mechanical properties of titanium and titanium alloys. It has been reported that the plastic deformation of titanium is controlled by the < a >-type screw dislocation and the principal slip plane is the prismatic plane. Herein, we employ first-principles calculations to investigate the modification of the < a >-type screw dislocation core structures caused by addition of H and the interactions between them. It reveals that H is attracted to the pyramidal dislocation partial and tends to segregate to the dislocation region. Then, the slip paths of the < a > screw dislocations along different slip planes in the H inserted Ti system are studied. Furthermore, the mechanism on how H affects the strength and plasticity of Ti under different H concentrations through the change of dislocation mobility is discussed.
Source: expertdata · Quality: candidate unverified · Source record ↗

Research context

OpenAlex topics: Hydrogen embrittlement and corrosion behaviors in metals · Titanium Alloys Microstructure and Properties · Nuclear Materials and Properties

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (83)

Show source-provided references
1. Lutjering · 2007
2. Effect of oxygen and hydrogen on mechanical properties of commercial purity titanium10.1179/imr.1996.41.1.1 ↗
3. Hydrogen embrittlement of α titanium: in situ tem studies10.1016/0001-6160(88)90032-6 ↗
4. Hydrogen embrittlement of commercial purity titanium10.1016/S0010-938X(01)00159-7 ↗
5. Improvement of superplastic properties of Ti-6Al-4V alloy by temporary alloying with hydrogen10.1007/BF00626509 ↗
6. Strengthening of α+β titanium alloys by thermomechanical processing10.1016/S0921-5093(97)00786-7 ↗
7. Grain refinement in near alpha Ti60 titanium alloy by the thermohydrogenation treatment10.1016/j.ijhydene.2006.06.040 ↗
8. Hot deformation behavior and microstructure evaluation of hydrogenated Ti-6Al-4V matrix composite10.1016/j.ijhydene.2009.09.029 ↗
9. Thermohydrogen processing of titanium alloys10.1016/S0360-3199(98)00112-8 ↗
10. Hydrogen as a temporary alloying element in titanium alloys: thermohydrogen processing10.1179/095066004225010550 ↗
11. Effect of interstitial solutes on the strength and ductility of titanium10.1016/0079-6425(81)90001-3 ↗
12. Effect of 0.3wt%H addition on the high temperature deformation behaviors of Ti–6Al–4V alloy10.1016/j.ijhydene.2007.04.032 ↗
13. The effect of hydrogen on the strengthening and softening of Ti–6Al–4V alloy10.1016/j.scriptamat.2007.10.047 ↗
14. Influence of hydrogen content on hot deformation behavior and microstructural evolution of Ti600 alloy10.1016/j.jallcom.2009.11.043 ↗
15. Hydrogen induced softening mechanism in near alpha titanium alloy10.1016/j.jallcom.2012.06.099 ↗
16. Effect of hydrogen on the microstructure and superplasticity of Ti-55 alloy10.1016/j.ijhydene.2017.01.018 ↗
17. Tensile deformation behavior of coarse-grained Ti-55 titanium alloy with different hydrogen additions10.1007/s12598-020-01546-7 ↗
18. Effect of hydrogen on the β transus temperature of TC21 alloy10.1016/j.matchar.2011.06.003 ↗
19. Effects of hydrogen as a solid solution element on the deformation behavior of a near-alpha titanium alloy10.1016/j.msea.2021.141269 ↗
20. The effect of hydrogen on the mechanical properties of high purity iron I. Softening and hardening of high purity iron by hydrogen charging during tensile deformation10.1016/0025-5416(79)90191-5 ↗
21. The effect of hydrogen on the mechanical properties of high purity iron II. Effect of quenched-in hydrogen below room temperature10.1016/0025-5416(79)90192-7 ↗
22. The effect of hydrogen on the mechanical properties of high purity iron III. The dependence of softening in specimen size and charging current density10.1016/0025-5416(79)90193-9 ↗
23. Solid solution softening and hardening by mobile solute atoms with special focus on hydrogen10.1016/j.scriptamat.2012.07.022 ↗
24. The low-temperature plastic deformation of α-titanium and the core structure of a-type screw dislocations10.1080/01418618808209916 ↗
25. Low-temperature plasticity of high-purity α-titanium single crystals10.1080/01418618908209818 ↗
26. The slip modes of titanium and the effect of purity on their occurrence during tensile deformation of single crystals
27. Orientation dependent slip in polycrystalline titanium10.1007/BF00549337 ↗
28. Glide and cross-slip of a-dislocations in Zr and Ti10.1016/j.actamat.2018.05.038 ↗
29. Transmission electron microscopy investigation of the dislocation structure in a Ti-6Al-4V alloy subjected to an early stage of cyclic deformation10.1016/j.matchar.2021.110896 ↗
30. In situ TEM observations of dislocation dynamics in α titanium: effect of the oxygen content10.1016/j.msea.2017.07.040 ↗
31. Anisotropy in the plastic flow properties of single-crystal α titanium determined from micro-cantilever beams10.1016/j.actamat.2009.07.064 ↗
32. Solute hydrogen and hydride phase implications on the plasticity of zirconium and titanium alloys: a review and some recent advances10.1098/rsta.2016.0417 ↗
33. Direct measurement of critical resolved shear stress of prismatic and basal slip in polycrystalline Ti using high energy X-ray diffraction microscopy10.1016/j.actamat.2017.05.015 ↗
34. The size of a dislocation10.1088/0959-5309/52/1/305 ↗
35. Dislocations in a simple cubic lattice10.1088/0959-5309/59/2/309 ↗
36. Generalized-stacking-fault energy and surface properties for HCP metals: a first-principles study10.1016/j.apsusc.2009.12.042 ↗
37. Density functional theory investigations of titanium γ-surfaces and stacking faults
38. Comprehensive first-principles study of stable stacking faults in hcp metals10.1016/j.actamat.2016.10.042 ↗
39. Influence of C, H, N, and O interstitial atoms on deformation mechanism in titanium-first principles calculations of generalized stacking fault energy10.1016/j.matlet.2012.12.002 ↗
40. Effect of β-stabilizer elements on stacking faults energies and ductility of α-titanium using first-principles calculations10.1063/1.4966939 ↗
41. Solid solution strengthening of hexagonal titanium alloys: restoring forces and stacking faults calculated from first principles10.1016/j.actamat.2015.09.041 ↗
42. Improving the mechanical processing of titanium by hydrogen doping: a first-principles study10.1016/j.ijhydene.2018.02.066 ↗
43. Effect of hydrogen on the ideal shear strength in metals and its implications on plasticity: a first-principles study10.1016/j.ijhydene.2021.05.068 ↗
44. An in situ study of prismatic glide in α titanium at low temperatures10.1016/0956-7151(93)90139-J ↗
45. Experimental study of dislocation mobility in a Ti–6Al–4V alloy10.1016/j.actamat.2007.07.032 ↗
46. Core structure of screw dislocations in hcp Ti: an ab initio DFT study10.3139/146.110055 ↗
47. Core structure of a screw dislocation in Ti from density functional theory and classical potentials10.1016/j.actamat.2011.11.024 ↗
48. Molecular statics and molecular dynamics simulations of the critical stress for motion of a/3 <11−20>screw dislocations in α-Ti at low temperatures using a modified embedded atom method potential10.1016/j.actamat.2012.12.011 ↗
49. Core structure of ⅓<11−20>screw dislocations on basal and prismatic planes in h.c.p. metals: an atomistic study10.1080/01418619108213937 ↗
50. Atomistic simulation of titanium. II. Structure of ⅓<-12-10>screw dislocations and slip systems in titanium10.1080/01418619808221224 ↗
51. A new model for the peak of activation area of α titanium10.1016/0956-7151(95)90150-7 ↗
52. Dislocation locking versus easy glide in titanium and zirconium10.1038/nmat4340 ↗
53. Screw dislocation mediated solution strengthening of substitutional α-Ti alloys - first principles investigation10.1016/j.actamat.2017.09.028 ↗
54. Oxygen-dislocation interaction in titanium from first principles10.1016/j.scriptamat.2018.11.025 ↗
55. Mechanistic basis of oxygen sensitivity in titanium10.1126/sciadv.abc4060 ↗
56. Ab initio modeling of dislocation core properties in metals and semiconductors10.1016/j.actamat.2016.09.049 ↗
57. Screw dislocation in zirconium: an ab initio study10.1103/PhysRevB.86.144104 ↗
58. Basal slip of 〈a〉 screw dislocations in hexagonal titanium10.1016/j.scriptamat.2018.11.027 ↗
59. Atomsk: a tool for manipulating and converting atomic data files10.1016/j.cpc.2015.07.012 ↗
60. E. Clouet, Babel program, http://emmanuel.clouet.free.fr/Programs/Babel/.
61. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
62. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
63. Projector augmented-wave method10.1103/PhysRevB.50.17953 ↗
64. A climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
65. The core structure of ½(111) screw dislocations in b.c.c. crystals
66. Representation of dislocation cores using Nye tensor distributions10.1016/j.msea.2005.03.076 ↗
67. Screw dislocation in hcp Ti : DFT dislocation excess energies and metastable core structures10.1088/0965-0393/22/5/055016 ↗
68. First-principles calculations of oxygen-dislocation interaction in magnesium10.3390/ma13010116 ↗
69. Oxygen - dislocation interaction in zirconium from first principles10.1016/j.actamat.2017.05.008 ↗
70. First-principles study of diffusion and interactions of vacancies and hydrogen in hcp-titanium10.1088/0953-8984/23/40/405401 ↗
71. Direct diffusion through interpenetrating networks: oxygen in titanium10.1103/PhysRevLett.107.045504 ↗
72. Hydrogen embrittlement I. Analysis of hydrogen-enhanced localized plasticity: effect of hydrogen on the velocity of screw dislocations in α-Fe
73. Influence of simple metals on the stability of 〈a〉 basal screw dislocations in hexagonal titanium alloys10.1016/j.actamat.2019.08.039 ↗
74. Dislocation core structure and motion in pure titanium and titanium alloys: a first-principles study10.1016/j.commatsci.2021.111081 ↗
75. First-principles study of secondary slip in zirconium10.1103/PhysRevLett.112.075504 ↗
76. Effects of deformation on hydrogen absorption and desorption properties of titanium10.1016/j.jallcom.2010.12.034 ↗
77. The effect of hydrogen atoms on the screw dislocation mobility in bcc iron: a first-principles study10.1016/j.actamat.2013.07.064 ↗
78. Hydrogen induced dislocation core reconstruction in bcc tungsten10.1016/j.actamat.2022.117622 ↗
79. Molecular dynamics studies of 〈a〉-type screw dislocation core structure polymorphism in titanium
80. Ab initio investigation of the screw dislocation-hydrogen interaction in bcc tungsten and iron10.1016/j.actamat.2022.118048 ↗
81. Hydrogen-enhanced localized plasticity-a mechanism for hydrogen-related fracture10.1016/0921-5093(94)90975-X ↗
82. First-principles study of four mechanical twins and their deformation along the c-axis in pure α-titanium and in titanium in presence of oxygen and hydrogen10.1016/j.actamat.2016.03.014 ↗
83. Dislocation glide driven interstitial shuffling of oxygen interstitials in titanium