Related papers: Revealing the dynamic responses of Pb under shock …
We study the nucleation dynamics of a model solid state transformation and the criterion for microstructure selection using a molecular dynamics (MD) simulation. Our simulations show a range of microstructures depending on the depth of…
Molecular Dynamics (MD) simulations have been carried out to investigate the deformation behaviour of <110>/{111} body centered cubic (BCC) Fe nanowires under tensile and compressive loading. An embedded atom method (EAM) potential was used…
Hydrogen bubble formation within nanoscale voids is a critical mechanism underlying the embrittlement of metallic materials, yet its atomistic origins remains elusive. Here, we present an accurate and transferable machine-learned potential…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
There is growing interest in promoting deformation twinning for plasticity in advanced materials, as highly organized twin boundaries are beneficial to better strength-ductility combination in contrast to disordered grain boundaries.…
Polyelectrolyte (PE) hydrogels can dynamically respond to external stimuli, such as changes in pH and temperature, which benefits their use for smart materials and nanodevices with tunable properties. We investigate equilibrium…
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…
Soft, amorphous solids such as tissues, foams, and emulsions are composed of deformable particles. However, the effect of single-particle deformability on the collective behavior of soft solids is still poorly understood. We perform…
The safety and integrity of engineered structures are critically dependent on maintaining sufficient preload in their bolted joints. This preload can be dynamically lost due to sustained vibrations or sudden shock that are large enough to…
The computational method of discrete dislocation dynamics (DDD), used as a coarse-grained model of true atomistic dynamics of lattice dislocations, has become of powerful tool to study metal plasticity arising from the collective behavior…
In recent yerars, Bismuth sodium titanate (BNT) and BNT-based piezoelectric materials have proved potential for lead-free piezoelectric technologies. Such materials' complicated phase structure is crucial to their thermo-electromechanical…
High performance sheet metals with a multi-phase microstructure suffer from deformation induced damage formation during forming in the constituent phases but importantly also where these intersect. To capture damage in terms of the physical…
Nonlinear evolution of shear waves into shocks in incompressible elastic materials is investigated using the framework of large deformation elastodynamics, for a family of loadings and commonly used hyperelastic material models. Closed form…
Understanding deformation in polycrystalline metals is critical to use them in high-value high-risk applications. We present in-situ characterisation of plastic deformation of zirconium, a hexagonal closed packed (HCP), metal. Analysis of…
A novel explanation of the quasielastic release phenomenon in shock compressed aluminum is presented. A dislocation-based model, taking into account dislocation substructures and evolution, is applied to simulate the elastic plastic…
Continuum models of plasticity fail to capture the richness of microstructural evolution because the continuum is a homogeneous construction. The present study shows that an alternative way is available at the mesoscale in the form of truly…
We report results of molecular dynamics simulation of shock wave propagation in silicon in [100], [110], and [111] directions obtained using a classical environment-dependent interatomic potential (EDIP). Several regimes of materials…
The Discrete Dislocation (DD) analysis and its computional modeling have been advanced significantly over the past decade. This progress has been further magnified by the idea to couple DD with continuum mechanics analysis in association…
We present systematic investigations on the shock responses of nanoporous aluminum (np-Al) by nonequilibrium molecular dynamics simulations. The dislocation nucleation sites are found to concentrate in low latitude region near the equator…
We consider the behaviour of precessional angle (phase) carried by molecules of a diffusing specimen under magnetic fields typical of magnetic resonance experiments. An evolution equation for the ensemble of particles is constructed, which…