Simulation study on the strengthening mechanism of W/Mo nanolayered composites under tensile loading

LT Fan and HJ Wang and YC Liang and LL Zhou and YF Mo and ZZ Zheng and WH Ji and L Shen, MATERIALS TODAY COMMUNICATIONS, 45, 112300 (2025).

DOI: 10.1016/j.mtcomm.2025.112300

Molecular dynamics (MD) simulations were employed to investigate the tensile properties and deformation mechanisms of W/Mo nanolayered composites with two (L2), four (L4), and eight (L8) layers. The study reveals that increasing the number of layers enhances the yield strength and peak stress of the composites. The mechanical response is governed by body-centered cubic (BCC)-face-centered cubic (FCC) phase transitions, dislocation nucleation, and interactions predominantly within the Mo layers. Detailed analysis shows that the transition from BCC to FCC structures correlates with stress drops, while subsequent strengthening phases are linked to the interaction of dislocations and strain hardening. Furthermore, the scaling relationship between layer distribution and mechanical properties was established, providing insights into the role of structural configuration in material performance. These findings provide valuable insights into the design of highperformance W/Mo-based materials and contribute to their potential industrial applications.

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