Grain boundary segregation of C, N and O in hexagonal close-packed titanium from first principles

Aksyonov, Dmitry A.; Липницкий, А. Г.; Kolobov, Yu. R.

doi:10.1088/0965-0393/21/7/075009

Cited by 15 publications

(8 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The segregation of impurity atoms in the grain-boundary phase affects the formation of plastic shear bands [14,46].…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the optimization of strength and ductility requires a profound knowledge of volume fraction and distribution of ultra-fine grains and coarse grain in multi-modal alloys. Research of the influence of the grain structure on the strength and ductility of the alloys under cyclic loadings, dynamic loadings, quasistatic loadings are carried out using experimental methods and by computer simulation [14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Failure Mechanisms of Alloys with a Bimodal Graine Size Distribution

Skripnyak

2020

Springer Tracts in Mechanical Engineering

View full text Add to dashboard Cite

A multi-scale computational approach was used for the investigation of a high strain rate deformation and fracture of magnesium and titanium alloys with a bimodal distribution of grain sizes under dynamic loading. The processes of inelastic deformation and damage of titanium alloys were investigated at the mesoscale level by the numerical simulation method. It was shown that localization of plastic deformation under tension at high strain rates depends on grain size distribution. The critical fracture stress of alloys depends on relative volumes of coarse grains in representative volume. Microcracks nucleation at quasi-static and dynamic loading is associated with strain localization in ultra-fine grained partial volumes. Microcracks arise in the vicinity of coarse and ultrafine grains boundaries. It is revealed that the occurrence of a bimodal grain size distributions causes increased ductility, but decreased tensile strength of UFG alloys. The increase in fine precipitation concentration results not only strengthening but also an increase in ductility of UFG alloys with bimodal grain size distribution.

show abstract

“…The segregation of impurity atoms in the grain-boundary phase affects the formation of plastic shear bands [14,46].…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Failure Mechanisms of Alloys with a Bimodal Graine Size Distribution

Skripnyak

2020

Springer Tracts in Mechanical Engineering

View full text Add to dashboard Cite

show abstract

“…Further combined TKD-APT analysis of additional boundaries of different crystallographic character would allow verification of density functional theory models, which predict segregation of a range of elements to grain boundaries of different types 49,50 . The presence of impurities at grain boundaries can cause embrittlement, but also strengthening through, for example, increasing grain boundary cohesion 51 .…”

Section: -Ti Alloymentioning

confidence: 99%

A more holistic characterisation of internal interfaces in a variety of materials via complementary use of transmission Kikuchi diffraction and Atom probe tomography

Jenkins¹,

Douglas²,

Gardner³

et al. 2020

Applied Surface Science

View full text Add to dashboard Cite

show abstract

“…It is well-known that hydrogen can segregate towards GBs in pure metals [ 29 , 30 ] and the local composition at GBs is thus of large interest for hydrogen permeation through dense metal membranes. Several DFT studies have investigated GB segregation in metals, e.g., in Ni [ 31 ], Ti [ 32 ], and Fe [ 33 ]. Other studies have focused on studying GB energies in alloys, e.g., in NiTi [ 34 ], Ti-Mo and Ti-V alloys [ 35 ], and in the ternary Ni 2 MnGa [ 36 ], and Ni-Al-Co systems [ 37 ].…”

Section: Introductionmentioning

confidence: 99%

Grain Boundary Segregation in Pd-Cu-Ag Alloys for High Permeability Hydrogen Separation Membranes

Løvvik

Zhao

et al. 2018

Membranes

View full text Add to dashboard Cite

Dense metal membranes that are based on palladium (Pd) are promising for hydrogen separation and production due to their high selectivity and permeability. Optimization of alloy composition has normally focused on bulk properties, but there is growing evidence that grain boundaries (GBs) play a crucial role in the overall performance of membranes. The present study provides parameters and analyses of GBs in the ternary Pd-Ag-Cu system, based on first-principles electronic structure calculations. The segregation tendency of Cu, Ag, and vacancies towards 12 different coherent ∑ GBs in Pd was quantified using three different procedures for relaxation of supercell lattice constants, representing the outer bounds of infinitely elastic and stiff lattice around the GBs. This demonstrated a clear linear correlation between the excess volume and the GB energy when volume relaxation was allowed for. The point defects were attracted by most of the GBs that were investigated. Realistic atomic-scale models of binary Pd-Cu and ternary Pd-Cu-Ag alloys were created for the ∑5(210) boundary, in which the strong GB segregation tendency was affirmed. This is a starting point for more targeted engineering of alloys and grain structure in dense metal membranes and related systems.

show abstract

Grain boundary segregation of C, N and O in hexagonal close-packed titanium from first principles

Cited by 15 publications

References 49 publications

Failure Mechanisms of Alloys with a Bimodal Graine Size Distribution

Failure Mechanisms of Alloys with a Bimodal Graine Size Distribution

A more holistic characterisation of internal interfaces in a variety of materials via complementary use of transmission Kikuchi diffraction and Atom probe tomography

Grain Boundary Segregation in Pd-Cu-Ag Alloys for High Permeability Hydrogen Separation Membranes

Contact Info

Product

Resources

About