High Temperature Diffusion in a NiO Tilt Grain Boundary: A Molecular Dynamics Study

1996 ◽  
Vol 207-209 ◽  
pp. 525-528 ◽  
Author(s):  
M. Meyer ◽  
T.E. Karakasidis ◽  
C. Waldburger
Nanomaterials ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 1693
Author(s):  
Fei Zhao ◽  
Jie Zhang ◽  
Chenwei He ◽  
Yong Zhang ◽  
Xiaolei Gao ◽  
...  

TiAl alloy represents a new class of light and heat-resistant materials. In this study, the effect of temperature, pressure, and grain size on the high-temperature creep properties of nanocrystalline TiAl alloy have been studied through the molecular dynamics method. Based on this, the deformation mechanism of the different creep stages, including crystal structure, dislocation, and diffusion, has been explored. It is observed that the high-temperature creep performance of nanocrystalline TiAl alloy is significantly affected by temperature and stress. The higher is the temperature and stress, the greater the TiAl alloy’s steady-state creep rate and the faster the rapid creep stage. Smaller grain size accelerates the creep process due to the large volume fraction of the grain boundary. In the steady-state deformation stage, two kinds of creep mechanisms are manly noted, i.e., dislocation motion and grain boundary diffusion. At the same temperature, the creep mechanism is dominated by the dislocation motion in a high-stress field, and the creep mechanism is dominated by the diffusion creep in the low-stress field. However, it is observed to be mainly controlled by the grain boundary diffusion and lattice diffusion in the rapid creep stage.


2020 ◽  
Vol 978 ◽  
pp. 487-491
Author(s):  
Divya Singh ◽  
Avinash Parashar

In this article, molecular dynamics simulations have been performed to study the effect of crack on the tensile strength of a bicrystal of Zr. Bicrystal with a symmetric tilt grain boundary, with crack and without crack, are generated along [0001] tilt axis. This is further subjected to tensile loading and the stress strain response of the bicrystals with and without crack is studied. The strength of the bicrystal with crack is lower than the one without crack.


Molecules ◽  
2021 ◽  
Vol 26 (9) ◽  
pp. 2606
Author(s):  
Xiang Xu ◽  
Peter Binkele ◽  
Wolfgang Verestek ◽  
Siegfried Schmauder

As Nickel (Ni) is the base of important Ni-based superalloys for high-temperature applications, it is important to determine the creep behavior of its nano-polycrystals. The nano-tensile properties and creep behavior of nickel polycrystalline nanopillars are investigated employing molecular dynamics simulations under different temperatures, stresses, and grain sizes. The mechanisms behind the creep behavior are analyzed in detail by calculating the stress exponents, grain boundary exponents, and activation energies. The novel results in this work are summarized in a deformation mechanism map and are in good agreement with Ashby’s experimental results for pure Ni. Through the deformation diagram, dislocation creep dominates the creep process when applying a high stress, while grain boundary sliding prevails at lower stress levels. These two mechanisms could also be coupled together for a low-stress but a high-temperature creep simulation. In this work, the dislocation creep is clearly observed and discussed in detail. Through analyzing the activation energies, vacancy diffusion begins to play an important role in enhancing the grain boundary creep in the creep process when the temperature is above 1000 K.


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