论文标题
HCP和BCC Ti中所有脱位和双胞胎的原子建模
Atomistic modelling of all dislocations and twins in HCP and BCC Ti
论文作者
论文摘要
Ti表现出复杂的塑性变形,该变形由主动脱位和孪生系统控制。尽管进行了广泛的实验和模拟研究,但对脱位核心和双界面的理解目前尚未完成或定量。在这里,我们使用深度电势(DP)和DFT确定HCP和BCC Ti中的所有核心和双界面属性。我们确定核心结构,临界解析的剪切应力和<a>,<c+a>,<c> HCP中的位错和<111>/2中的位错。 <a>滑动由钢板上的慢速迁移和棱镜平面上的快速迁移组成,并且在它们中的横slips在动力学上受到了限制。这种行为与TEM中的“锁定锁定”现象是一致的,并且可能是一种内在特性。大规模的DFT计算可窥视螺钉<c+a>核心和滑行行为,并使用DP-TI进一步量化。螺钉<c+a>在锥体II平面上不稳定。混合<c+a>在锥体I平面上几乎是无柄的,与在此方向上长长的观察结果一致。边缘和混合<c+a>对锥体到基础(PB)过渡是不稳定的,并且在高温下变成了连缝,这证实了Ti的<c>轴压缩中的困难。最后,在BCC Ti中,<111>/2螺钉具有退化的芯,并在{112}平面上平均滑动; <111>/2边缘和混合位错具有在{110}平面上的非解散核。这项工作描绘了关于TI的所有脱位的自谐,完整的图片,合理化的实验观察结果,并指出了未来HRTEM检查异常脱位(例如混合和PB转化的<c+a> core)。
Ti exhibits complex plastic deformation controlled by active dislocation and twinning systems. Understandings on dislocation cores and twin interfaces are currently not complete or quantitative, despite extensive experimental and simulation studies. Here, we determine all the core and twin interface properties in both HCP and BCC Ti using a Deep Potential (DP) and DFT. We determine the core structures, critical resolved shear stresses and mobilities of <a>, <c+a>, <c> dislocations in HCP and <111>/2 dislocations in BCC Ti. The <a> slip consists of slow core migration on pyramidal-I planes and fast migration on prism-planes, and is kinetically limited by cross-slips among them. This behaviour is consistent with "locking-unlocking" phenomena in TEM and is likely an intrinsic property. Large-scale DFT calculations provide a peek at the screw <c+a> core and glide behaviour, which is further quantified using DP-Ti. The screw <c+a> is unstable on pyramidal-II planes. The mixed <c+a> is nearly sessile on pyramidal-I planes, consistent with observations of long dislocations in this orientation. The edge and mixed <c+a> are unstable against a pyramidal-to-basal (PB) transition and become sessile at high temperatures, corroborate the difficulties in <c>-axis compression of Ti. Finally, in BCC Ti, the <111>/2 screw has a degenerate core with average glide on {112} planes; the <111>/2 edge and mixed dislocations have non-dissociated cores on {110} planes. This work paints a self-consistent, complete picture on all dislocations in Ti, rationalises previous experimental observations and points to future HRTEM examinations of unusual dislocations such as the mixed and PB transformed <c+a> cores.