Abstract
The dependence of creep deformation behavior of nickel bicrystal specimens on grain boundary (GB) complexion was investigated by performing a simulated bending creep test using molecular dynamics methods. Strain burst phenomena were observed during the low temperature [500 K, i.e., <0.3 * melting point of nickel (Tm)] bending creep process. Atomic strain and dislocation analyses showed that the time of occurrence of strain burst depends on how easily GB migration happens in bicrystal specimens. Specimens with kite monolayer segregation GB complexion were found to be stable at low temperature (500 K), whereas specimens with split-kite GB complexion were stable at a comparatively higher temperature (900 K). In case of further elevated creep temperatures, e.g., 1100 K and 1300 K, split-kite GB complexion becomes unstable and leads to early failure of the specimen at those temperatures. Additionally, it was observed that split-kite bilayer segregation and normal kite GB complexions exhibit localized increases in elastic modulus during bending creep process, occurring at temperatures of 1100 K and 1300 K, respectively, due to the formation of interpenetrating icosahedral clusters.
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The authors would like to acknowledge the computer center of National Institute of Technology Rourkela for giving access to high-performance computing facility (HPCF) required for performing this molecular dynamics study.
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Reddy, K.V., Pal, S. Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep. J Mol Model 24, 87 (2018). https://doi.org/10.1007/s00894-018-3616-9
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DOI: https://doi.org/10.1007/s00894-018-3616-9