论文标题

在难治性陶瓷中进行滑动引起的裂纹的描述符

Descriptor for slip-induced crack-blunting in refractory ceramics

论文作者

Sangiovanni, D. G., Kraych, A., Mrovec, M., Salamania, J., Oden, M., Tasnadi, F., Abrikosov, I. A.

论文摘要

了解耐火陶瓷中的脆性和可塑性之间的竞争对于协助具有增强抗断裂性的硬材料设计的设计至关重要。受锡陶瓷中脱位活性引起的裂纹屏蔽的实验观察的启发[INT J Plast 27(2011)739],我们进行了全面的原子研究,以识别负责Ti-N Systems中蓬松性和滑移诱导可塑性的机制。首先,我们验证了格里菲斯(Griffith)和水稻应力强度的裂解(KIC)和脱位发射(KIE)的密度功能强度强度的密度功能理论结果以及在300和1200 kie ins as ans as as and 1200 kie intions asciate kie intitial siciate kie sic intions asciate kie, kic << kie。然而,Ki对照的分子静态模拟 - 通过纳米级建模可靠地预测宏观机械性能 - 揭示了通过裂纹的清晰度降低和/或阴离子空位的存在来促进滑动塑性。受张力的凹口Ti-N超单细胞模型的经典分子动力学模拟为有限温度下的脆性和可塑性之间的竞争提供了定性的理解。尽管在大多数情况下会发生裂纹生长,但是在缺口尖端,剪切应力的足够快速积累可能会推迟或通过核的成核和排放来预防断裂。此外,我们表明,观察到滑动诱导的可塑性的可能性导致有缺陷的Ti-N晶格裂纹与原始Ti-N晶体的理想拉伸/剪切强度比(IPlast)相关。我们建议应考虑使用iPlast描述符,以对有限温度下的脱位介导的可塑性进行钝化裂纹的能力。

Understanding the competition between brittleness and plasticity in refractory ceramics is of importance for aiding design of hard materials with enhanced fracture resistance. Inspired by experimental observations of crack shielding due to dislocation activity in TiN ceramics [Int J Plast 27 (2011) 739], we carry out comprehensive atomistic investigations to identify mechanisms responsible for brittleness and slip-induced plasticity in Ti-N systems. First, we validate a semi-empirical interatomic potential against density-functional theory results of Griffith and Rice stress intensities for cleavage (KIc) and dislocation emission (KIe) as well as ab initio molecular dynamics mechanical-testing simulations of pristine and defective TiN lattices at temperatures between 300 and 1200 K. The calculated KIc and KIe values indicate intrinsic brittleness, as KIc<<KIe. However, KI-controlled molecular statics simulations - which reliably forecast macroscale mechanical properties through nanoscale modelling - reveal that slip-plasticity can be promoted by a reduced sharpness of the crack and/or the presence of anion vacancies. Classical molecular dynamics simulations of notched Ti-N supercell models subject to tension provide a qualitative understanding of the competition between brittleness and plasticity at finite temperatures. Although crack growth occurs in most cases, a sufficiently rapid accumulation of shear stress at the notch tip may postpone or prevent fracture via nucleation and emission of dislocations. Furthermore, we show that the probability to observe slip-induced plasticity leading to crack-blunting in flawed Ti-N lattices correlates with the ideal tensile/shear strength ratio (Iplast) of pristine Ti-N crystals. We propose that the Iplast descriptor should be considered for ranking the ability of ceramics to blunt cracks via dislocation-mediated plasticity at finite temperatures.

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