Effects of interfacial energy on interfacial strength and work of adhesion in bcc-Fe tilt interfaces: A molecular dynamic study

S Liu and S Nambu, MATERIALS TODAY COMMUNICATIONS, 36, 106512 (2023).

DOI: 10.1016/j.mtcomm.2023.106512

Interfaces have been observed to play a vital role in improving the mechanical properties of layered structures. Many studies have indicated that at atomic scale, the interfacial energy can significantly influence the interface adhesion and hence, the mechanical properties. To investigate the relationship between the interfacial energy, atomic configuration, and tensile behaviour, we conducted molecular dynamics (MD) simulations of bcc-Fe interfaces. A total of 108 symmetric and asymmetric tilt interfaces on the < 100 > and < 110 > axes were constructed to achieve various interfacial energies. It was observed that the interfacial energy was dominated by the coherence of the interfacial atomic configuration. The tensile simulation results showed an approximately linear relationship between the interfacial strength and interfacial energy. This suggests that interfacial energy is the dominant factor. However, a higher variation in the interfacial energy effects on the work of adhesion was observed. This occurred because both interfacial energy and interfacial deformation behaviour affected the work of adhesion. In addition, twinning deformation and interfacial dislocations were observed in the low-energy coherent and high-energy disordered interfaces, respectively. This indicates that the interfacial atomic configuration determines the deformation behaviour, which, in turn, causes the interfacial property variations.

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