Related papers: Revealing the dynamic responses of Pb under shock …
Understanding plastic deformation of crystals in terms of the fundamental physics of dislocations has remained a grand challenge in materials science for decades. To overcome this, the Discrete Dislocation Dynamics (DDD) method has been…
Nonlinear plastic modes (NPMs) are collective displacements that are indicative of imminent plastic instabilities in elastic solids. In this work we formulate the atomistic theory that describes the reversible evolution of NPMs and their…
Plastic deformation of metals involves the complex evolution of dislocations forming strongly connected dislocation networks. These dislocation networks are based on dislocation reactions, which can form junctions during the interactions of…
Tin (Sn) plays a crucial role in studying the dynamic mechanical responses of ductile metals under shock loading. Atomistic simulations serves to unveil the nano-scale mechanisms for critical behaviors of dynamic responses. However,…
Solidification governs the microstructure and, therefore, the mechanical response of metal components, yet the atomistic details of nucleation and defect formation are often difficult to determine experimentally. Molecular dynamics can…
Plastic deformation In crystalline materials is controlled by the motion and interactions of dislocations [AND 17]. Discrete Dislocation Dynamics (DDD) simulations have now existed for about 25 years to investigate plastic flow at the…
Interatomic potentials are essential for driving molecular dynamics (MD) simulations, directly impacting the reliability of predictions regarding the physical and chemical properties of materials. In recent years, machine-learned potentials…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
The activity of metal catalysts depends sensitively on dynamic structural changes that occur during operating conditions. The mechanistic understanding underlying such transformations in small Pt nanoparticles (NPs) of $\sim1-5$ nm in…
Predicting the mechanical failure of parts in service requires understanding their deformation behavior, and associated dynamic microstructural evolution up to the near-atomic scale. Solutes are known to interact with defects generated by…
The presence and evolution of defects that appear in the manufacturing process play a vital role in the failure mechanisms of engineering materials. In particular, the collective behavior of dislocation dynamics at the mesoscale leads to…
With decreasing system sizes, the mechanical properties and dominant deformation mechanisms of metals change. For larger scales, bulk behavior is observed that is characterized by a preservation and significant increase of dislocation…
Owing to their non-planar cores 1/2<111> screw dislocations govern the plastic deformation of BCC metals. Atomistic studies of the glide of these dislocations at 0 K have been performed using Bond Order Potentials for molybdenum and…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
The impact of twin boundaries (TBs) on the microstructure evolution and plastic deformation mechanisms of face-centered cubic (FCC) metals has been extensively studied since the discovery that nanotwinned materials exhibit a favorable…
Metals, such as tin, antimony, and lead (Pb) have garnered renewed attention for their potential use as alloyant-negative electrode materials in sodium (Na)-ion batteries (NIBs). Despite Pb's toxicity and its high molecular weight, lead is…
Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…
Nanoparticles usually exhibit pronounced anisotropic properties, and a close insight into the atomic-scale deformation mechanisms is of great interest. In present study, atomic simulations are conducted to analyze the compression of bcc…
Atomic-sized lead (Pb) contacts are deposited and dissolved in an electrochemical environment, and their transport properties are measured. Due to the electrochemical fabrication process, we obtain mechanically unstrained contacts and…
Deformation plasticity mechanisms in alloys and compounds may unveil the material capacity towards optimal mechanical properties. We conduct a series of molecular dynamics (MD) simulations to investigate plasticity mechanisms due to…