Development and application of interatomic potentials to study the stability and shear strength of Ti/TiN and Cu/TiN interfaces
作者： Abu Shama Mohammad Miraz , Nisha Dhariwal , W.J. Meng , Bala R. Ramachandran , Collin D. Wick
DOI: 10.1016/J.MATDES.2020.109123
关键词:
摘要: Abstract A modified embedded atom method interatomic potential was developed to study semi-coherent metal/ceramic interfaces involving Cu, Ti and N. genetic algorithm used fit the model parameters physical properties of materials. To accurately describe interfacial interactions shear, two-dimensional generalized stacking fault energy profiles for relevant slip systems were selected as one major parameterization targets models. The models applied Ti(0001)/TiN(111) Cu(111)/TiN(111) systems. Ti/TiN stable with misfits accommodated away from interface. Cu/TiN, in contrast, more at spiral pattern misfit dislocation networks observed Cu/TiN interface, similar metal/metal (111) interfaces. theoretical shear strength calculated when several layers interface chemical had reasonable agreement experiment.
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