Journal
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS
Volume 105, Issue -, Pages 231-241Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.enganabound.2019.04.022
Keywords
Titanium nitride; Grain boundary; Vacancies; Dislocation; Twining
Funding
- NSFC [11632014]
- China Postdoctoral Science Foundation [2015M580836, 2016T90903]
- Fundamental Research Funds for the central Universities [xjj2018241]
- Chang Jiang Scholar Program
- 111 Project [B18040]
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Grain boundaries (GBs) in titanium nitride (TiN) are worth studying since they play a determining role in physical and mechanical properties in nanocrystalline TiN. Using molecular dynamics (MD), we study the structure and shear response of twelve equilibrated and three non-equilibrated TiN (110) symmetric tilt GBs at 300K and 2,400 K. The structure of TiN (110) GB can be well characterized using some simple structure units (SUs). Moreover, the type and number of the SU component in equilibrated TiN GBs are dependent on the tilt angle. It is found that there exist shear coupling and GB sliding deformation mechanisms in TiN GBs. For shear coupling, GB structure keeps intact during shear and GB deformation is predictable by a coupling factor. GB sliding is simply accomplished by a remarkable relative sliding between two grains and may be accompanied by atoms shuffling and nanovoid formation in GB. In addition, GB E3(111) exhibits completely different deformation mechanisms at 300 K and 2,400 K, i.e., the reorientation induced by dislocation nucleation and twinning followed by twin boundary (TB) migration. For non-equilibrated GB states, their deformation mechanisms change from shear coupling to GB sliding.
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