Molecular dynamics simulations on tensile behaviors of single-crystal bcc Fe nanowire: effects of strain rates and thermal environment

LL Li and M Han, APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 123, 450 (2017).

DOI: 10.1007/s00339-017-1062-7

Molecular dynamics simulations were applied to investigate tensile behaviors of single-crystal Fe nanowire in < 001 > direction under different strain rates. Results show that the nanowire deforms by twinning with elements of K-1 = 112, eta(2) = < 111 > and reorients from < 001 > to < 110 > in the tensile direction. Under low strain rate, tensile stress abruptly drops to zero after strain exceeds a critical value, and the nanowire fractures in a bcc structure. In contrast, tensile stress shows a nonlinear tail and the nanowire fractures in an amorphous configuration at high strain rate, and the higher the strain rate, the longer the tail will be. Furthermore, it demonstrates that Young's modulus and yield stress are independent from strain rates at low temperature, and that both two properties and yield strain decrease as temperature increases.

Return to Publications page