论文标题
3-D Ti/Tin接口
3-D Ti/TiN Interface
论文作者
论文摘要
储层计算是预测湍流的有力工具,其简单的架构具有处理大型系统的计算效率。然而,其实现通常需要完整的状态向量测量和系统非线性知识。我们使用非线性投影函数将系统测量扩展到高维空间,然后将其输入到储层中以获得预测。我们展示了这种储层计算网络在时空混沌系统上的应用,该系统模拟了湍流的若干特征。我们表明,使用径向基函数作为非线性投影器,即使只有部分观测并且不知道控制方程,也能稳健地捕捉复杂的系统非线性。最后,我们表明,当测量稀疏、不完整且带有噪声,甚至控制方程变得不准确时,我们的网络仍然可以产生相当准确的预测,从而为实际湍流系统的无模型预测铺平了道路。
Interface by definition is two-dimensional (2-D) as it separates 2 phases with an abrupt change in structure and chemistry across the interface. The interface between a metal and its nitride is expected to be atomically sharp, as chemical gradation would require the creation of N vacancies in nitrides and N interstitials in metal. Contrary to this belief, using first-principles density functional theory (DFT), we establish that the chemically graded Ti/TiN interface is thermodynamically preferred over the sharp interface. DFT calculated N vacancy formation energy in TiN is 2.4 eV, and N interstitial in Ti is -3.8 eV. Thus, diffusion of N from TiN to Ti by the formation of N vacancy in TiN and N interstitial in Ti would reduce the internal energy of the Ti-TiN heterostructure. We show that diffusion of N is thermodynamically favorable till ~23% of N has diffused from TiN to Ti, resulting in an atomically chemically graded interface, which we refer to as a 3-D interface. Experiments' inability to identify a 3-D interface in Ti/TiN could be attributed to limitations in identifying chemical composition and structure with atomic-level resolution at interfaces. We define the sum of N vacancy formation energy and N interstitial formation energy as driving-force, which could be used as a convenient way to assess the possibility of forming a 3-D interface in metal/ceramic heterostructures. We also show gradual variation in lattice parameters and mechanical properties (like bulk modulus, shear modulus, Young's modulus, and hardness) across the Ti/TiN interface. 3-D interfaces open a new way to control properties of metal/ceramic heterostructures, in line with the already established advantage of gradation at interfaces in micrometer length scale. For widely explored Ti/TiN multilayer nano-heterostructures, the possibility of forming 3-D interface could lead to enhanced wear and erosion resistance.