Effect of Temperature on Migration Behavior of <111> Symmetric Tilt Grain Boundaries in Pure Aluminum Based on Molecular Dynamics Simulations
LI Haiyong1, LI Saiyi1,2()
1.School of Materials Science and Engineering, Central South University, Changsha 410083, China 2.Key Laboratory of Nonferrous Metal Materials Science and Engineering, Ministry of Education, Central South University, Changsha 410012, China
Cite this article:
LI Haiyong, LI Saiyi. Effect of Temperature on Migration Behavior of <111> Symmetric Tilt Grain Boundaries in Pure Aluminum Based on Molecular Dynamics Simulations. Acta Metall Sin, 2022, 58(2): 250-256.
The migration behavior of <111> symmetric tilt grain boundaries (GBs) having different misorientation angles was simulated using a molecular dynamics synthetic driving force method. The effect of temperature on the migration behavior was investigated in the temperature range of 300-800 K. The results demonstrated that the temperature dependencies of GB migration varied with the misorientation. GBs with a misorientation of 8.61°-21.79° exhibited antithermally activated migration, whereas those with a misorientation of 38.21°-60° exhibited thermally activated migration. For the GBs having a misorientation of 27.80°-32.20°, there was an apparent transition from thermally activated migration at low temperature to antithermally activated migration at high temperature. The mobility of the GBs having a misorientation of 8.61°-21.79° was much higher than that of other GBs, but the differences between them decreased with increasing temperature. The GB structures at different temperatures can be well described using the structural unit model. GBs with structures consisting of similar types of structural units exhibit comparable temperature dependencies in their mobility. The complex temperature dependencies of migration behavior shown by some GBs appear to be related to structural changes featured by the transformation between variants belonging to the same type of structural units.
Table 1 Crystallography and structural unit description of Al <111> STGBs
Fig.1 Schematic of the bicrystal model for grain boundary (GB) mobility computation
Fig.2 Displacement (d) vs time (t) curves during migration at different temperatures (driving force p = 0.01 eV/atom) for selected GBs at θ = 13.17° (a) and θ = 46.83° (b)
Fig.3 Variation of migration velocity (v) with driving force at different temperatures for selected GBs
Fig.4 Mobility vs temperature curves for <111> STGBs with different misorientations (T / Tm─homologous temperatures, T—temperature, Tm—melting point)
Fig.5 Structures of GBs with different misorientation angles at 0 K, shown by atoms that are projected along <111> (The upper and lower figures are colored according to their location of layers and centro-symmetry parameter (CSP) values, respectively)
Fig.6 Structures of the θ = 13.17° GB at different temperatures, shown by atoms that are projected along <111> and colored according to their CSP values
Fig.7 Structures of the θ = 27.80° GB during migration at T = 600 K with p = 0.0125 eV/atom, shown by atoms that are projected along <111> and colored according to their CSP values
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