Investigating the strength of Ti/TiB interfaces at multiple scales using density functional theory, molecular dynamics, and cohesive zone modeling
Investigating the strength of Ti/TiB interfaces at multiple scales using density functional theory, molecular dynamics, and cohesive zone modeling
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DOI：
10.1016/j.ceramint.2022.07.259
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发表时间：
2022-08
影响因子：
5.2
通讯作者：
S. Attarian;S. Xiao
中科院分区：
文献类型：
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作者：
S. Attarian;S. Xiao
钛/硼化钛（Ti/TiB）复合材料在航空航天、汽车和生物医学等领域具有广阔的应用前景。然而，关于这些复合材料的失效机理的研究并不多。本文深入研究了Ti/TiB复合材料在910 °C以下和910 °C以上生产过程中形成的两种著名的Ti/TiB界面变体的粘附力和强度。在多个尺度上使用不同的理论方法进行了研究，包括密度泛函理论（DFT），分子动力学（MD），内聚区建模（CZM）和有限元法（FEM）。首先，我们采用密度泛函理论来研究所选平面的界面粘附力和强度。然后，利用MD模拟来研究失配位错网络，并获得用于有限元建模和模拟复合材料的界面CZM。我们的有限元模拟表明，Ti/TiB界面具有足够的强度，在室温下不脱粘的情况下将剪切载荷从Ti转移到TiB。结果证实了在一些实验研究中观察到的相同现象，并从多尺度的角度解释了这一现象。研究结果可用于定量TiB晶须的破坏应力直接从Ti/TiB复合材料的拉伸试验，排除界面脱粘的可能性。
Titanium/titanium boride (Ti/TiB) composites are interesting technological materials with prospective applications in the aerospace, automotive, and biomedical industries. However, not much has been studied about the failure mechanisms of these composites. This article thoroughly investigates the adhesion and strength of two well-known Ti/TiB interface variants formed during the production of Ti/TiB composites below and above 910 °C, respectively. The studies were carried out using different theoretical methods at multiple scales, including density functional theory (DFT), molecular dynamics (MD), cohesive zone modeling (CZM), and the finite element method (FEM). First, we employed DFT to investigate the interfacial adhesion and strength of the selected planes. Then, MD simulations were utilized to study the misfit dislocation networks and derive interfacial CZMs for FEM modeling and simulation of composites. Our FEM simulations showed that the Ti/TiB interface has sufficient strength to transfer the shear load from Ti to TiB without debonding at room temperature. The results have confirmed the same phenomenon observed in some experimental studies and interpreted this phenomenon from a multiscale point of view. The research findings can be used in quantifying the failure stress of TiB whiskers directly from tension tests on Ti/TiB composites by ruling out the possibility of interface debonding.