title: Modeling of hydrogen-assisted cracking in iron crystal using a quasi-Newton method.
abstract: 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.
authors.affiliation: Department of Mechanical and Manufacturing Engineering, University of Calgary, 2500 University Drive NW, Calgary, AB, T2N 1N4, Canada. iytelitc@ucalgary.ca
authors.forename: Igor Ye
authors.initials: IY
authors.lastname: Telitchev
authors.forename: Oleg
authors.initials: O
authors.lastname: Vinogradov
mesh_terms: D002627:Chemistry, Physical / Q000379:methods*; D003198:Computer Simulation; D003460:Crystallization; D006859:Hydrogen / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D008958:Models, Molecular
chemical_list: D006859:Hydrogen; D007501:Iron