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Development of EAM Potential for Fe with Pseudo-Hydrogen Effects and Molecular Dynamics Simulation of Hydrogen Embrittlement
- Source :
- Journal of the Society of Materials Science, Japan. 61:175-182
- Publication Year :
- 2012
- Publisher :
- Society of Materials Science, Japan, 2012.
-
Abstract
- Numerous studies have reported that solute hydrogen atoms and lattice defects have strong interactions, and that hydrogen atoms significantly change the stability and/or mobility of lattice defects. Although molecular dynamics (MD) simulations can treat complicated interactions of various lattice defects, the time scale is insufficient to treat hydrogen diffusion so as to influence the lattice-defect generation and cooperative motion of hydrogen atoms and lattice defects. Here we developed an interatomic potential for Fe with pseudo-hydrogen effects on lattice-defect energies and performed MD simulations of tensile loading. First, we estimated the lattice-defect energies of Fe and hydrogen-trap energies of lattice defects by using first-principle calculations and evaluated the lattice-defect energies under a practical gaseous hydrogen environment. Second, we refitted the existing embedded-atom-method potential for Fe to represent the lattice-defect energies amended by hydrogen effects. Finally, we confirmed that our potential is applicable for various phenomena by estimating the reproducibility of grain-boundary energies that are not employed for potential fitting. Our tensile-loading simulations of a nano specimen show that hydrogen reduces elongation at rupture.
- Subjects :
- Materials science
Hydrogen
Mechanical Engineering
chemistry.chemical_element
Interatomic potential
Condensed Matter Physics
Molecular dynamics
chemistry
Mechanics of Materials
Chemical physics
Nano
Ultimate tensile strength
General Materials Science
Physics::Atomic Physics
Diffusion (business)
Atomic physics
Embedded atom model
Hydrogen embrittlement
Subjects
Details
- ISSN :
- 18807488 and 05145163
- Volume :
- 61
- Database :
- OpenAIRE
- Journal :
- Journal of the Society of Materials Science, Japan
- Accession number :
- edsair.doi...........5265df9205d01532957ca33e5f21feff