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第一性原理研究反位缺陷对TiAl基合金力学行为的影响
吉宗威1,2,3,卢松3,于慧1,4,胡青苗1(),Vitos Levente3,杨锐1
First-Principles Study on the Impact of Antisite Defects on the Mechanical Properties of TiAl-Based Alloys
Zongwei JI1,2,3,Song LU3,Hui YU1,4,Qingmiao HU1(),Levente Vitos3,Rui YANG1

图1. L10结构TiAl (111)面滑移/孪晶变形模式示意图

Fig.1. Schematic for the slip/twinning systems on (111) plane of L10-TiAl, together with Burgers vectors for superlattice dislocation (SD, [10ˉ1], [ˉ101] and 12[11ˉ2], named SDI, SDII and 12[11ˉ2] SD), ordinary dislocation (OD, 12[1ˉ10]) and twinning (TW, 16[11ˉ2]) and the lowest energy full-dissociation paths. The different sizes of circles for atoms (red for Ti and blue for Al) stand for three consecutive (111) layers, marked by A, B and C. The red and blue backgrounds correspond to the superlattice intrinsic stacking fault (SISF) and complex stacking fault (CSF) leading paths, respectively. τ is the projection of external stress on the (111) plane (gray arrow). θ is the angle measured from [11ˉ2] direction to τ. APB stands for the antiphase boundary