Abstract
The interactive pair potential between Al and H is obtained based on theab initio calculation and the Chen-Möbius 3D lattice inversion formula. By utilizing the pair potentials calculated, the effects of hydrogen on the dislocation emission from crack tip have been studied. The simulated result shows that hydrogen can reduce the cohesive strength for Al single crystal, and then the critical stress intensity factor for partial dislocation emission decreases from 0.11 MPa\(\sqrt m \left( {C_H = 0} \right) to 0.075 MPa \sqrt m \left( {C_H = 0.72\% } \right) and 0.06 MPa \sqrt m \left( {C_H = 1.44\% } \right)\). This indicates that hydrogen can enhance the dislocation emission. The simulation also shows that atoms of hydrogen can gather and turn into small bubbles, resulting in enhancement of the equilibrium vacancy concentration.
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Zhou, G., Zhou, F., Zhao, X. et al. Molecular dynamics simulation of hydrogen enhancing dislocation emission. Sci. China Ser. E-Technol. Sci. 41, 176–181 (1998). https://doi.org/10.1007/BF02919680
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DOI: https://doi.org/10.1007/BF02919680