Modeling of hydrogen-assisted cracking in iron crystal using a quasi-Newton method.
A Quasi-Newton method was applied in the context of a molecular statics approach to simulate the phenomenon of hydrogen embrittlement of an iron lattice. The atomic system is treated as a truss-type structure. The interatomic forces between the hydrogen-iron and the iron-iron atoms are defined by Morse and modified Morse potential functions, respectively. Two-dimensional hexagonal and 3D bcc crystal structures were subjected to tensile numerical tests. It was shown that the Inverse Broyden's Algorithm-a quasi-Newton method-provides a computationally efficient technique for modeling of the hydrogen-assisted cracking in iron crystal. Simulation results demonstrate that atoms of hydrogen placed near the crack tip produce a strong deformation and crack propagation effect in iron lattice, leading to a decrease in the residual strength of numerically tested samples.
Telitchev
Igor Ye
IY
Department of Mechanical and Manufacturing Engineering, University of Calgary, 2500 University Drive NW, Calgary, AB, T2N 1N4, Canada. iytelitc@ucalgary.ca
Vinogradov
Oleg
O
D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D003460:Crystallization; D006859:Hydrogen / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D008958:Models, Molecular
D006859:Hydrogen; D007501:Iron