A hierarchical multi-physics model for design of high toughness steels

In support of the computational design of high toughness steels as hierarchically structured materials, a multiscale, multiphysics methodology is developed for a 'ductile fracture simulator.' At the nanometer scale, the method unites continuum mechanics with quantum physics, using first-principles calculations to predict the force-distance laws for interfacial separation with both normal and plastic sliding components. The predicted adhesion behavior is applied to the description of interfacial decohesion for both micron-scale primary inclusions governing primary void formation and submicron-scale secondary particles governing microvoid-based shear localization that accelerates primary void coalescence. Fine scale deformation is described by a 'Particle Dynamics' method that extends the framework of molecular dynamics to multi-atom aggregates. This is combined with other meshfree and finite-element methods in two-level cell modeling to provide a hierarchical constitutive model for crack advance, combining conventional plasticity, microstructural damage, strain gradient effects and transformation plasticity from dispersed metastable austenite. Detailed results of a parallel experimental study of a commercial steel are used to calibrate the model at multiple scales. An initial application provides a Toughness-Strength-Adhesion diagram defining the relation among alloy strength, inclusion adhesion energy and fracture toughness as an aid to microstructural design. The analysis of this paper introduces an approach of creative steel design that can be stated as the exploration of the effective connections among the five key-components: elements selection, process design, micro/nanostructure optimization, desirable properties and industrial performance by virtue of innovations and inventions.