Atomistic simulations of structures and mechanical properties of polycrystalline diamond: Symmetrical 〈001〉 tilt grain boundaries

1999 ◽  
Vol 60 (10) ◽  
pp. 7043-7052 ◽  
Author(s):  
O. A. Shenderova ◽  
D. W. Brenner ◽  
L. H. Yang
2020 ◽  
Vol 2 (2) ◽  
pp. 691-698 ◽  
Author(s):  
Bo Zhao ◽  
Shengya Zhang ◽  
Shuai Duan ◽  
Jingyan Song ◽  
Xiangjun Li ◽  
...  

Polycrystalline diamond with high mechanical properties and excellent thermal stability plays an important role in industry and materials science.


Author(s):  
D. R. Clarke ◽  
G. Thomas

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.


Crystals ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 62
Author(s):  
Xu Xu ◽  
Zeping Zhang ◽  
Wenjuan Yao

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.


2011 ◽  
Vol 291-294 ◽  
pp. 1082-1086
Author(s):  
Yao Jin Wu ◽  
Zhi Ming Zhang ◽  
Bao Cheng Li ◽  
Bao Hong Zhang ◽  
Jian Min Yu ◽  
...  

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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