Influence of oxygen content on the mechanical properties of hexagonal Ti—First principles calculations

Kwaśniak, Piotr; Muzyk, M.; Garbacz, Halina; Kurzydłowski, Krzysztof J.

doi:10.1016/j.msea.2013.10.004

Cited by 51 publications

(20 citation statements)

References 47 publications

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“…Our previous studies [34,35] showed that PerdewBurke-Ernzerhof (PBE) [36] generalized gradient functional properly reproduce properties of Ti and Ti-based alloys, and therefore was utilized in this study. The number of valence electrons for pseudopotentials used in computations are as follows: 3 for Al (3s 2 , 3p 1 ), 4 for Sn (5s 2 , 5p 2 ), 6 for O (2s 2 , 2p 4 ), 4 for Ti (3d 2 , 4s 2 ), 5 for V (3d 3 , 4s 2 ) and 12 for Zr (4s 2 , 4p 6 , 4d 2 , 5s 2 ).…”

Section: Methodsmentioning

confidence: 99%

Solid solution strengthening of hexagonal titanium alloys: Restoring forces and stacking faults calculated from first principles

2016

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Section: Methodsmentioning

confidence: 99%

Solid solution strengthening of hexagonal titanium alloys: Restoring forces and stacking faults calculated from first principles

2016

Self Cite

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“…2 This crystal distortion limits dislocation motion causing embrittlement and loss of ductility in Ti alloys. [2][3][4][5] In addition, these elements have high diffusion coefficients, 10 3 -10 8 times higher than selfdiffusivities, as shown in Fig. 1.…”

Section: Introductionmentioning

confidence: 91%

“…The detrimental influence of O, N, and C on ductility of Ti is well-documented and usually attributed to the crystal deformation induced by these solutes in the lattice. 2,33 Kwasniak and co-workers 4 have suggested that the loss of plasticity is also a result of the electronic structure of solutesolvent bonds. They have studied the influence of O addition Table VIII. FIG.…”

Section: A Electronic Structure Of Interstitial Sitesmentioning

confidence: 99%

Interstitial diffusion of O, N, and C in α-Ti from first-principles: Analytical model and kinetic Monte Carlo simulations

Scotti

Mottura

2016

The Journal of Chemical Physics

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The high affinity of O, N, and C with α-Ti has a serious detrimental influence on the high-temperature properties of these alloys, promoting the formation of α-case. These elements dissolve in interstitial sites and diffuse very fast in α-Ti (10 3 -10 8 times higher than the self-diffusivity of Ti) at high temperature accelerating the growth of α phase surface layer. Understanding the diffusion mechanisms of these elements is crucial to the design of high-temperature Ti alloys. This work aims to determine the stable interstitial sites and migration paths of O, N, and C in α-Ti. Diffusion coefficients were evaluated applying an analytical model, the multi-state diffusion method, and kinetic Monte Carlo simulations informed by first-principles calculations. The results show the reliability of these two methods with respect to the experimental data. In addition to octahedral sites, less traditional interstitial sites are shown to be stable configurations for these elements instead of tetrahedral sites. This requires to update the transition pathway networks through which these elements have been thought to migrate in α-Ti. C 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. [http://dx

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“…Pronounced strengthening effects arise from athermal shuffling of the interstitial O atoms by the screw dislocations, impeding line defect motion [87]. Nevertheless, low oxygen concentration or its interaction with substitutional solutes may enhance strength with minimal deterioration impact on ductility [88,89]. Secondly, large heating gradients during the manufacturing process prevent the formation of the β-phase, causing supersaturation of the material and internal stresses [90] at the atomic level, seen as wide XRD peaks ( Figure 9).…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Laser and Electron Beam Additive Manufacturing Methods of Fabricating Titanium Bone Implants

et al. 2017

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Featured Application: This work is a detailed comparison of the direct laser and electron additive manufacturing methods, which could help scientific research institutes and companies choose the best 3D printer system for the fabrication of titanium implants.Abstract: Additive Manufacturing (AM) methods are generally used to produce an early sample or near net-shape elements based on three-dimensional geometrical modules. To date, publications on AM of metal implants have mainly focused on knee and hip replacements or bone scaffolds for tissue engineering. The direct fabrication of metallic implants can be achieved by methods, such as Selective Laser Melting (SLM) or Electron Beam Melting (EBM). This work compares the SLM and EBM methods used in the fabrication of titanium bone implants by analyzing the microstructure, mechanical properties and cytotoxicity. The SLM process was conducted in an environmental chamber using 0.4-0.6 vol % of oxygen to enhance the mechanical properties of a Ti-6Al-4V alloy. SLM processed material had high anisotropy of mechanical properties and superior UTS (1246-1421 MPa) when compared to the EBM (972-976 MPa) and the wrought material (933-942 MPa). The microstructure and phase composition depended on the used fabrication method. The AM methods caused the formation of long epitaxial grains of the prior β phase. The equilibrium phases (α + β) and non-equilibrium α' martensite was obtained after EBM and SLM, respectively. Although it was found that the heat transfer that occurs during the layer by layer generation of the component caused aluminum content deviations, neither methods generated any cytotoxic effects. Furthermore, in contrast to SLM, the EBM fabricated material met the ASTMF136 standard for surgical implant applications.

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Influence of oxygen content on the mechanical properties of hexagonal Ti—First principles calculations

Cited by 51 publications

References 47 publications

Solid solution strengthening of hexagonal titanium alloys: Restoring forces and stacking faults calculated from first principles

Solid solution strengthening of hexagonal titanium alloys: Restoring forces and stacking faults calculated from first principles

Interstitial diffusion of O, N, and C in α-Ti from first-principles: Analytical model and kinetic Monte Carlo simulations

Laser and Electron Beam Additive Manufacturing Methods of Fabricating Titanium Bone Implants

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