<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi mathvariant="normal">Σ</mml:mi><mml:mn>3</mml:mn><mml:mo>(</mml:mo><mml:mn>111</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>grain boundary of body-centered cubic Ti-Mo and Ti-V alloys: First-principles and model calculations

Yan, Jia-Yi; Ehteshami, Hossein; Korzhavyi, Pavel A.; Borgenstam, Annika

doi:10.1103/physrevmaterials.1.023602

Cited by 3 publications

(2 citation statements)

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“…For example, empirical potentials and energy minimization routines have been used to describe interactions between and among atoms or ions and obtain ground‐state structures and chemistries of a prototypical boundaries . In recent years, ground‐state grain boundaries have also been obtained using first‐principles simulations based on quantum mechanics for relatively small unit cells . Simulation can also be employed to characterize the thermodynamic state of grain boundaries and to interrogate the thermomechanical properties associated with the presence of these internal interfaces .…”

Section: Methods For Grain Boundary Quantificationmentioning

confidence: 99%

Review of grain boundary complexion engineering: Know your boundaries

et al. 2018

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Grain boundary structure-property relationships influence bulk performance and, therefore, are an important criterion in materials design. Materials scientists can generate different grain boundary structures by changes in temperature, pressure, and chemical potential because interfaces attain their own equilibrium states, known as complexions. Complexions undergo first-order transitions by changes in thermodynamic variables, which results in discontinuous changes in properties.Grain boundary complexion engineering is introduced in this paper as a method for controlling complexion transitions to improve material performance. This International Conference on Sintering 2017 lecture describes the tools for grain boundary complexion engineering: complexion equilibrium and time-temperaturetransformation (TTT) diagrams. These tools can be implemented in processing design to tailor grain boundary properties, including grain boundary mobility.While impactful, these diagrams are often limited in scope because they are currently empirically derived. This article discusses how measurement techniques can be combined with data analytical methods to build mechanistically derived complexion equilibrium and TTT diagrams.

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Section: Methods For Grain Boundary Quantificationmentioning

confidence: 99%

Review of grain boundary complexion engineering: Know your boundaries

et al. 2018

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“…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 ]. Some studies have also investigated GB segregation in alloys, e.g., in Cu-Ag [ 38 ], various binary V alloys [ 39 ], and in the ternary Mg-Zn-Y [ 40 ] and FeCrNi [ 41 ] alloys.…”

Section: Introductionmentioning

confidence: 99%

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

Løvvik

Zhao

et al. 2018

Membranes

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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.

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The properties of typical β/ω and β/α″ heterophase interfaces in β-Ti alloys from a first-principles insight

Chen

Zhang

et al. 2022

J Mater Sci

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Σ3(111)grain boundary of body-centered cubic Ti-Mo and Ti-V alloys: First-principles and model calculations

Cited by 3 publications

References 50 publications

Review of grain boundary complexion engineering: Know your boundaries

Review of grain boundary complexion engineering: Know your boundaries

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

The properties of typical β/ω and β/α″ heterophase interfaces in β-Ti alloys from a first-principles insight

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