scholarly journals Electronic Effects on Grain Boundary Structure in Bcc Metals

1999 ◽  
Vol 589 ◽  
Author(s):  
Geoffrey H. Campbell ◽  
Wayne E. King ◽  
James Belak ◽  
John A. Moriarty ◽  
Stephen M. Foiles
Keyword(s):  
Crystal Structure ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Boundary Structure ◽  
Atomistic Simulations ◽  
Dominant Factor ◽  
Interatomic Potentials ◽  
Electronic Effects ◽  
Bcc Metals ◽  
Grain Boundary Structure

AbstractThe dominant factor in determining the atomic structure of grain boundaries is the crystal structure of the material, e.g. FCC vs. BCC. However, for a given crystal structure, the structure of grain boundaries can be influenced by electronic effects unique to the element comprising the crystal. Understanding and modeling the influence of electronic structure on defect structures is a key ingredient for successful atomistic simulations of materials with more complicated crystal structures than FCC. We have found that grain boundary structure is a critical test for interatomic potentials. To that end, we have fabricated the nominally identical Σ5 (310)/[001] symmetric tilt grain boundary in three different BCC metals (Nb, Mo, and Ta) by diffusion bonding precisely oriented single crystals. The structure of these boundaries have been determined by high resolution transmission electron microscopy. The boundaries have been found to have different atomic structures. The structures of these boundaries have been modeled with atomistic simulations using inter-atomic potentials incorporating angularly dependent d–state interactions, as obtained from Model Generalized Pseudopotential Theory. We report here new experimental and theoretical results for Ta

Atomistic Simulations for Multiscale Modeling in bcc Metals

1999 ◽  
Vol 121 (2) ◽  
pp. 120-125 ◽  
Author(s):  
John A. Moriarty ◽  
Wei Xu ◽  
Per So¨derlind ◽  
James Belak ◽  
Lin H. Yang ◽  
...  
Keyword(s):  
Multiscale Modeling ◽  
Strength Properties ◽  
Peierls Stress ◽  
Boundary Structure ◽  
Atomistic Simulations ◽  
Interatomic Potentials ◽  
Ideal Strength ◽  
Bcc Metals ◽  
Kink Pair ◽  
Grain Boundary Structure

Quantum-based atomistic simulations are being used to study fundamental deformation and defect properties relevant to the multiscale modeling of plasticity in bcc metals at both ambient and extreme conditions. Ab initio electronic-structure calculations on the elastic and ideal-strength properties of Ta and Mo help constrain and validate many-body interatomic potentials used to study grain boundaries and dislocations. The predicted Σ5 (310) [100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, γ surfaces, Peierls stress, and kink-pair formation energies associated with the motion of a/2〈111〉 screw dislocations in Ta and Mo have also been calculated. Dislocation mobility and dislocation junction formation and breaking are currently under investigation.

Predicting grain boundary structure and energy in BCC metals by integrated atomistic and phase-field modeling

2019 ◽  
Vol 164 ◽  
pp. 799-809 ◽  
Author(s):  
Di Qiu ◽  
Pengyang Zhao ◽  
Chen Shen ◽  
Weijie Lu ◽  
Di Zhang ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Phase Field ◽  
Boundary Structure ◽  
Phase Field Modeling ◽  
Bcc Metals ◽  
Field Modeling ◽  
Grain Boundary Structure

Structural and Mechanical Properties of Nanophase Ni: A Molecular-Dynamics Study of the Influence of Grain-Boundary Structure on Elastic and Plastic Behavior

1997 ◽  
Vol 492 ◽  
Author(s):  
H. Van Swygenhoven ◽  
M. Spaczér ◽  
A. Caro
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Diffusion Mechanism ◽  
Distribution Functions ◽  
Boundary Structure ◽  
Plastic Behavior ◽  
Self Diffusion ◽  
Common Neighbour ◽  
Grain Boundary Structure

ABSTRACTMolecular dynamics computer simulations of high load plastic deformation at temperatures up to 500K of Ni nanophase samples with mean grain size of 5 nm are reported. Two types of samples are considered: a polycrystal nucleated from different seeds, each having random location and random orientation, representing a sample with mainly high angle grain boundaries, and polycrystals with seeds located at the same places as before, but with a limited missorientation representing samples with mainly low angle grain boundaries. The structure of the grain boundaries is studied by means of pair distribution functions, coordination number, atom energetics, and common neighbour analysis. Plastic behaviour is interpreted in terms of grain-boundary viscosity, controlled by a self diffusion mechanism at the disordered interface activated by thermal energy and stress.

Systematic Study of Grain Boundary Structure and Chemical Analysis of [100] and [111] Tilt Grain Boundaries in Yttria-Stabilized Zirconia

2004 ◽  
Vol 10 (S02) ◽  
pp. 304-305 ◽  
Author(s):  
James P Buban ◽  
Katsuyuki Matsunaga ◽  
Takahisa Yamamoto ◽  
Yuichi Ikuhara
Keyword(s):  
Chemical Analysis ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Systematic Study ◽  
Yttria Stabilized Zirconia ◽  
Boundary Structure ◽  
Stabilized Zirconia ◽  
Grain Boundary Structure

Extended abstract of a paper presented at Microscopy and Microanalysis 2004 in Savannah, Georgia, USA, August 1–5, 2004.

GRAIN BOUNDARIES: PHASE TRANSITIONS AND CRITICAL PHENOMENA

1991 ◽  
Vol 05 (19) ◽  
pp. 2989-3028 ◽  
Author(s):  
E.I. RABKIN ◽  
L.S. SHVINDLERMAN ◽  
B.B. STRAUMAL
Keyword(s):  
Phase Transitions ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Critical Phenomena ◽  
External Surface ◽  
Theoretical Models ◽  
Boundary Structure ◽  
Boundary Phase ◽  
Recent Experimental Data ◽  
Grain Boundary Structure

Recent theories of grain boundary structure have been reviewed briefly. The possibility of existence of the same variety of phase transitions on grain boundaries as that on the crystal external surface has been demonstrated. Recent experimental data and theoretical models concerning grain boundary phase transitions are critically analysed. Grain boundary phase transitions connected with the formation of thin disordered layers on the boundary (prewetting, premelting) are particularly distinguished. Results of recent indirect experiments, which may be treated in terms of prewetting and premelting, have been reviewed. Experimentally observed critical phenomena in the vicinity of the prewetting transition on the tin-germanium interphase boundary have been discussed in terms of the critical exponents theory. Some ideas regarding directions of further research are presented.

Observations and implications of grain boundary dislocation networks in high-angle YBa2Cu3O7−δ grain boundaries

1990 ◽  
Vol 5 (5) ◽  
pp. 919-928 ◽  
Author(s):  
S. E. Babcock ◽  
D. C. Larbalestier
Keyword(s):  
Grain Boundary ◽  
Grain Boundaries ◽  
Weak Link ◽  
Coincidence Site Lattice ◽  
Boundary Structure ◽  
High Angle ◽  
Grain Boundary Structure ◽  
Transmission Electron ◽  
Means Of Transmission ◽  
Regular Networks

Regular networks of localized grain boundary dislocations (GBDs) have been imaged by means of transmission electron microscopy in three different types of high-angle grain boundaries in YBa2Cu3O7-δ, implying that these boundaries possess ordered structures upon which a significant periodic strain field is superimposed. The occurrence of these GBD networks is shown to be consistent with the GBD/Structural Unit and Coincidence Site Lattice (CSL)/Near CSL descriptions for grain boundary structure. Thus, these dislocations appear to be intrinsic features of the boundary structure. The spacing of the observed GBDs ranged from ∼10 nm to ∼100 nm. These GBDs make the grain boundaries heterogeneous on a scale that approaches the coherence length and may contribute to their weak-link character by producing the “superconducting micro-bridge” microstructure which has been suggested on the basis of detailed electromagnetic measurements on similar samples.

Mechanism of Surface Dissolution in Dense Hydroxyapatite

2007 ◽  
Vol 121-123 ◽  
pp. 1241-1244 ◽  
Author(s):  
Dong Seok Seo ◽  
Hwan Kim ◽  
Jong Kook Lee
Keyword(s):  
Mechanical Properties ◽  
Grain Boundary ◽  
Grain Boundaries ◽  
Xrd Analysis ◽  
Boundary Structure ◽  
Molar Ratio ◽  
Dissolution Mechanism ◽  
Grain Boundary Structure ◽  
High Resolution Tem ◽  
Moisture Protection

In this study, it was demonstrated how second phases with small amount, which are hardly detected by XRD analysis, affect grain boundary dissolution and related mechanical properties of HA. All HA disks sintered at 1200 oC for 2 h in air with under moisture protection were phase pure and had Ca/P molar ratio of 1.67. Following certain period of exposure to the distilled water, the surface dissolution initiated at grain boundaries and particle loosening, subsequently resulting in decrease in mechanical properties of HA. In order to understand the dissolution mechanism, grain boundary structure of HA was identified by transmission electron microscopy (TEM) and high resolution TEM observation. From the analysis, it was found that the non-stoichiometric phase as α-tricalcium phosphate (TCP) transformed from β-TCP was existed at grain boundaries and caused surface dissolution of HA. From the XRD analysis, it was found that (211) and (112) planes of hydroxyapatite were susceptible to dissolution, whereas (300) plane was relatively stable.

A Highly Reliable Al Line with Controlled Texture and Grain Boundaries

1995 ◽  
Vol 391 ◽  
Author(s):  
M. Hasunuma ◽  
H. Toyoda ◽  
T. Kawanoue ◽  
S. Ito ◽  
H. Kaneko ◽  
...  
Keyword(s):  
Grain Boundary ◽  
Single Crystal ◽  
Grain Boundaries ◽  
Empirical Relation ◽  
Boundary Structure ◽  
Homogeneous Microstructure ◽  
Grain Boundary Structure ◽  
Dislocation Arrays ◽  
Order Of Magnitude ◽  
Individual Grains

AbstractIn order to clarify the relationship between Al line reliability and film microstructure, especially grain boundary structure and crystal texture, we have tested three kinds of highly textured Al lines, namely, single-crystal Al line, quasi-single-crystal Al line and hypertextured Al line, and two kinds of conventional Al lines deposited on TiN/Ti and on SiO2. Consequently, the empirical relation between the electromigration (EM) lifetime of Al line † and the (111) full width at half maximum (FWHM) value ω is described by † ∝ ω-2 [1]. This improvement of Al line reliability results from as following reasons; firstly, homogeneous microstructure and high activation energy of 1.28eV for the single-crystal Al line (ω=0.18°); secondly, sub-grain boundaries which consisted of dislocation arrays found in the quasi-single-crystal Al line (ω=0.26°) has turned out to be no more effective mass transport paths because dislocation lines are perpendicular to the direction of electron wind. Although there exist plural grain boundary diffusion paths in the newly developed hypertextured Al line (ω=0.5°) formed by using an amorphous Ta-Al underlayer {1], the vacancy flux along the line has been suppressed to the same order of magnitude of single crystal line. It has been clarified that the decrease of FWHM value has promoted the formation of sub-grain boundaries and low-angle boundaries with detailed orientation analysis of individual grains in the hypertextured film. The longer EM lifetime for the hypertextured Al line is considered to be due to the small grain boundary diffusivities for these stable grain boundaries, and this diffusivity reduction resulted in the suppression of void/hillock pair in the Al lines. These results have confirmed that controlling texture and/or grain boundary itself is a promising approach to develop reliable Al lines which withstand higher current densities required in future ULSIs.

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