Atomistic simulation of the effect of the dissolution and adsorption of hydrogen atoms on the fracture of alpha-Fe single crystal under tensile load

Z Wang and XM Shi and XS Yang and WQ He and SQ Shi and XQ Ma, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 46, 1347-1361 (2021).

DOI: 10.1016/j.ijhydene.2020.09.216

The local hydrogen distribution has significant influences on hydrogen embrittlement. In this work, mode-I fractures of (010)100 pre-cracked alpha-Fe single crystal containing dissolved and absorbed hydrogen atoms are simulated by molecular dynamics and the time-stamped force-bias Monte Carlo methods. Statistics show that when located near the 112 plane, hydrogen atoms accelerate cleavage fracture and suppress the slip of 112<111>; when located on the 110 plane, they promote martensite transformation and increase 110<111> slip. Most adsorbed hydrogen atoms are concentrated near the inside of the crack surface and suppress fracture early by stress relaxation; therein concentrates stresses inside the matrix, and causes microvoid-coalescence fracture. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

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