不同对称性下晶界结构演化及微观机理的晶体相场法研究

采用晶体相场法研究了单轴拉伸下三角相双晶变形过程及机理, 并重点分析了小角对称与非对称晶界和大角对称与非对称晶界在变形过程中的演化及微观机理, 变形过程中应力方向与初始晶界方向平行. 结果表明, 小角对称晶界由柏氏矢量夹角呈60°的两种刃型位错组成, 变形过程中不同类型的位错运动方向相反, 并各自与另一晶界上同一类型位错相互吸引以致部分位错发生湮没; 小角非对称晶界上的位错类型单一, 在应力作用下先沿水平方向攀移, 后各自分解成柏氏矢量约呈120°的两位错, 并通过位错运动和湮没最终形成理想单晶; 大角晶界在应力的作用下先保持水平状态而后锯齿化并发射位错, 伴随着位错运动和湮没, 最终大角非对称晶界发生分解, 而大角对称晶界则重新平直化, 表明大角对称晶界比大角非对称晶界更稳定, 这与实验和分子动力学模拟结果一致. 关键词： 晶体相场 双晶 晶界 对称性

Phase field crystal study on grain boundary evolution and its micro-mechanism under various symmetry

Phase field crystal method is used to investigate the deformation process and mechanism of twined structure of a trigonal phase under uniaxial tensile deformation, and the evolution and corresponding micro-mechanism of low-angle symmetric and asymmetric grain boundaries (GB) as well as high-angle symmetric and asymmetric GB during deformation process are analyzed in detail. The deformation is performed under the condition that the direction of applied stress is parallel to that of initial GB. Results show that low-angle symmetric GB is composed of two kinds of edge dislocations with the angle made by Burgers vectors being around 60° During deformation, two kinds of dislocations in low-angle symmetric GB move along two opposite directions, then meet with the same kind of dislocation emitted from another GB leading to the annihilation of partial dislocations. As to the low-angle asymmetric GB, its only one kind of dislocation first climbs and moves along the horizontal direction of the applied stress, then each dislocation will break down into two dislocations with their Burgers vectors making an angle about 120°, finally a perfect single crystal is formed via the movement and annihilation of dislocations. High-angle GBs first keep horizontal shape under the applied stress, then become serrated, and the dislocations are emitted from the cusps in GBs. Finally, the high-angle asymmetric GB will decompose with the movement and annihilation of dislocation, while the shape of high-angle symmetric GB becomes horizontal again. It can be seen that the high-angle symmetric GB is more stable than the high-angle asymmetric GB; this is in agreement with the results of experiments and molecular dynamics.
Keywords： phase field crystal twin crystal grain boundary symmetry