Atomistic simulations of structures and mechanical properties of 〈011〉 tilt grain boundaries and their triple junctions in diamond

1999 ◽  
Vol 60 (10) ◽  
pp. 7053-7061 ◽  
Author(s):  
O. A. Shenderova ◽  
Donald W. Brenner
Keyword(s):  
Mechanical Properties ◽  
Grain Boundaries ◽  
Atomistic Simulations ◽  
Triple Junctions

Nanograin size effects on deformation mechanisms and mechanical properties of nickel: A molecular dynamics study

2021 ◽  
Vol 11 (11) ◽  
pp. 1841-1855
Author(s):  
Alexandre Melhorance Barboza ◽  
Ivan Napoleão Bastos ◽  
Luis César Rodríguez Aliaga
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Grain Size ◽  
Stress Relaxation ◽  
Strain Rate ◽  
Grain Boundaries ◽  
Rate Sensitivity ◽  
Deformation Mechanisms ◽  
Triple Junctions ◽  
Grain Sizes

The grain size refinement of metallic materials to the nanometer scale produces interesting properties compared to the coarse-grained counterparts. Their mechanical behavior, however, cannot be explained by the classical deformation mechanisms. Using molecular dynamics simulations, the present work examines the influence of grain size on the deformation mechanisms and mechanical properties of nanocrystalline nickel. Samples with grain sizes from 3.2 to 24.1 nm were created using the Voronoi tessellation method and simulated in tensile and relaxation tests. The yield and ultimate tensile stresses follow an inverse Hall-Petch relationship for grain sizes below ca. 20 nm. For samples within the conventional Hall-Petch regime, no perfect dislocations were observed. Nonetheless, a few extended dislocations were nucleated from triple junctions, suggesting that the suppression of conventional slip mechanism is not uniquely responsible for the inverse Hall-Petch behavior. For samples respecting the inverse Hall-Petch regime, the high number of triple junctions and grain boundaries allowed grain rotation, grain boundary sliding, and diffusion-like behavior that act as competitive deformation mechanisms. For all samples, the atomic configuration analysis showed that Shockley partial dislocations are nucleated at grain boundaries, crossing the grain before being absorbed in opposite grain boundaries, leaving behind stacking faults. Interestingly, the stress relaxation tests showed that the strain rate sensitivity decreases with grain size for a specific grain size range, whereas for grains below approximately 10 nm, the strain rate sensitivity increases as observed experimentally. Repeated stress relaxation tests were also performed to obtain the effective activation volume parameter. However, the expected linear trend in pertinent plots required to obtain this parameter was not found.

Lattice Imaging of Grain Boundaries in Ceramics

1977 ◽  
Vol 35 ◽  
pp. 114-115
Author(s):  
D. R. Clarke ◽  
G. Thomas
Keyword(s):  
Mechanical Properties ◽  
High Temperature ◽  
Silicon Nitride ◽  
Grain Boundaries ◽  
High Temperature Strength ◽  
Current Interest ◽  
Lattice Imaging ◽  
Special Significance ◽  
Structural Applications ◽  
Refractory Ceramics

Grain boundaries have long held a special significance to ceramicists. In part, this has been because it has been impossible until now to actually observe the boundaries themselves. Just as important, however, is the fact that the grain boundaries and their environs have a determing influence on both the mechanisms by which powder compaction occurs during fabrication, and on the overall mechanical properties of the material. One area where the grain boundary plays a particularly important role is in the high temperature strength of hot-pressed ceramics. This is a subject of current interest as extensive efforts are being made to develop ceramics, such as silicon nitride alloys, for high temperature structural applications. In this presentation we describe how the techniques of lattice fringe imaging have made it possible to study the grain boundaries in a number of refractory ceramics, and illustrate some of the findings.

scholarly journals Mechanical Properties of Graphene Oxide Coupled by Multi-Physical Field: Grain Boundaries and Functional Groups

Crystals ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 62
Author(s):  
Xu Xu ◽  
Zeping Zhang ◽  
Wenjuan Yao
Keyword(s):  
Mechanical Properties ◽  
Graphene Oxide ◽  
Grain Boundaries ◽  
Functional Groups ◽  
Oxygen Content ◽  
Tensile Fracture ◽  
Hydroxyl Groups ◽  
Molecular Configuration ◽  
Spatial Design ◽  
Out Of Plane

Graphene and graphene oxide (GO) usually have grain boundaries (GBs) in the process of synthesis and preparation. Here, we “attach” GBs into GO, a new molecular configuration i.e., polycrystalline graphene oxide (PGO) is proposed. This paper aims to provide an insight into the stability and mechanical properties of PGO by using the molecular dynamics method. For this purpose, the “bottom-up” multi-structure-spatial design performance of PGO and the physical mechanism associated with the spatial structure in mixed dimensions (combination of sp2 and sp3) were studied. Also, the effect of defect coupling (GBs and functional groups) on the mechanical properties was revealed. Our results demonstrate that the existence of the GBs reduces the mechanical properties of PGO and show an “induction” role during the tensile fracture process. The presence of functional groups converts in-plane sp2 carbon atoms into out-of-plane sp3 hybrid carbons, causing uneven stress distribution. Moreover, the mechanical characteristics of PGO are very sensitive to the oxygen content of functional groups, which decrease with the increase of oxygen content. The weakening degree of epoxy groups is slightly greater than that of hydroxyl groups. Finally, we find that the mechanical properties of PGO will fall to the lowest values due to the defect coupling amplification mechanism when the functional groups are distributed at GBs.

Migration of grain boundaries and triple junctions in high-purity aluminum during annealing after slight cold rolling

2015 ◽  
Vol 107 ◽  
pp. 134-138 ◽  
Author(s):  
Wenhong Yin ◽  
Weiguo Wang ◽  
Xiaoying Fang ◽  
Congxiang Qin ◽  
Xiaoguang Xing
Keyword(s):  
Cold Rolling ◽  
Grain Boundaries ◽  
High Purity ◽  
Triple Junctions ◽  
High Purity Aluminum

Influence of Plastic Deformation on the Mechanical Properties and Microstructure of Homogenized AZ80 Magnesium Alloy

2011 ◽  
Vol 291-294 ◽  
pp. 1082-1086
Author(s):  
Yao Jin Wu ◽  
Zhi Ming Zhang ◽  
Bao Cheng Li ◽  
Bao Hong Zhang ◽  
Jian Min Yu ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Tensile Strength ◽  
Magnesium Alloy ◽  
Grain Boundaries ◽  
Gradual Increase ◽  
Extrusion Ratio ◽  
Extrusion Temperature ◽  
Second Phase ◽  
Az80 Magnesium Alloy ◽  
Strength And Plasticity

In the present research, the influences of different extrusion ratios (15, 30, 45, 60, and 75) and extrusion temperature (300°C, 330°C, 360°C, 390°C, 420°C) on the mechanical properties and microstructure changes of AZ80 magnesium alloy have been investigated through tensile test and via ZEISS digital metallographic microscope observation. Research indicates that the alloy’s plasticity gradually decreases as the temperature increases, and that the alloy’s tensile strength varies with the extrusion ratio. At 330°C, the alloy’s particle grain is small and a small amount of black hard and brittle second-phase β (Mg17Al12) are precipitated uniformly along the grain boundary causing the gradual increase of the alloy’s tensile strength. When the extrusion temperature is up to 390°C, the grain size increases significantly, but the second phase precipitation along grain boundaries transforms into continuous and uniform-distribution precipitation within the grain. In this case, when the extrusion ratio is 60, the alloy’s tensile strength reaches its peak 390 Mpa. As the extrusion temperature increases, inhomogeneous precipitation of the second-phase along grain boundaries increases, causing the decrease of the alloy’s strength. At the same temperature, both the tensile strength and plasticity increases firstly and then decreases as extrusion ratio increases. With the gradual increase of the refinement grain, the dispersed precipitates increase and the alloy’s tensile strength and plasticity reach their peaks when the extrusion temperature is 390°C. As the grain grows, the second phase becomes inhomogeneous distribution, and the alloy’s strength and plasticity gradually decrease.

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