Mechanical Response of Nanocrystalline Ice-Contained Methane Hydrates: Key Role of Water Ice

Water ice and gas hydrates can coexist in the permafrost and polar regions on Earth and in the universe. However, the role of ice in the mechanical response of ice-contained methane hydrates is still unclear. Here, we conduct direct million-atom molecular simulations of ice-contained polycrystalline methane hydrates and identify a crossover...

An efficient and robust approach to determine material parameters of crystal plasticity constitutive laws from macro-scale stress-strain curves

A severe obstacle for the routine use of crystal plasticity models is the effort associated with determining their constitutive parameters. Obtaining these parameters usually requires time-consuming micromechanical tests that allow probing of individual grains. In this study, a novel, computationally efficient, and fully automated approach is...

On the applicability of linear elastic fracture mechanics scaling relations in the analysis of intergranular fracture of brittle polycrystals

Crack propagation in polycrystalline specimens is studied by means of a generalized finite element method with linear elastic isotropic grains and cohesive grain boundaries. The corresponding mode-I intergranular cracks are characterized using a grain boundary brittleness criterion that depends on cohesive law parameters and average grain...

Bridging Scales with a Generalized Finite Element Method

The generalized FEM (GFEM) has been successfully applied to the simulation of dynamic propagating fractures, polycrystalline and fiber-reinforced microstructures, porous materials, etc. A-priori knowledge about the solution of these problems are used in the definition of their GFEM approximation spaces. This leads to more accurate and robust...

Mechanism of a 'Schottky-barrier-limited' Bi2Sr2CaCu2O8+x based sensor for CO and NO

Polycrystalline, glassy and thin films of LiMn2O4