Adhesion and material transfer between contacting Al and TiN surfaces from first principles
Adhesion and material transfer between contacting Al and TiN surfaces from first principles
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DOI：
10.1103/physrevb.91.165413
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发表时间：
2015-04-14
影响因子：
3.7
通讯作者：
Vernes, A.
中科院分区：
文献类型：
--
作者：
Feldbauer, G.;Wolloch, M.;Vernes, A.
利用密度泛函理论（DFT）模拟了两种不同材料组成的原子级平面的接触、接触和分离过程。选择铝（Al）和氮化钛（TiN）板作为代表金属-陶瓷界面和软硬材料之间相互作用的模型系统。方法和分离是通过在离散步骤中移动一个垂直于表面的平板来模拟的，每个步骤之后允许电子和原子弛豫。通过考虑（001）、（011）和（111）表面以及这些表面在界面处的几种横向布置来分析各种配置。在计算设置上进行了几次测试，例如，通过改变系统大小或使用不同的近似交换相关函数。所进行的模拟揭示了这些方面的影响，粘附力，平衡距离，和材料转移。由于不同的键合情况，这些界面性质敏感地取决于所选择的构型。材料转移，特别是，观察到如果对于一个给定的配置的粘附能的绝对值大于能量成本，以去除表面层。这个结果被发现是独立的所采用的交换相关功能。此外，它表明，一个简单的比较板坯的表面能是不足以预测发生的材料转移。
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride (TiN) slabs were chosen as a model system representing a metal-ceramic interface and the interaction between soft and hard materials. The approach and separation were simulated by moving one slab in discrete steps normal to the surfaces allowing for electronic and atomic relaxations after each step. Various configurations were analyzed by considering (001), (011), and (111) surfaces as well as several lateral arrangements of these surfaces at the interface. Several tests were conducted on the computational setup, for example, by changing the system size or using different approximations for the exchange correlation functional. The performed simulations revealed the influences of these aspects on adhesion, equilibrium distance, and material transfer. These interfacial properties depend sensitively on the chosen configuration due to distinct bond situations. Material transfer, in particular, was observed if the absolute value of the adhesion energy for a given configuration is larger than the energy cost to remove surface layers. This result was found to be independent of the employed exchange correlation functional. Furthermore, it was shown that a simple comparison of the surface energies of the slabs is not sufficient to predict the occurrence of material transfer.