Related papers: Revealing the dynamic responses of Pb under shock …
Nanopowder consolidation under high strain rate shock compression is a potential method for synthesizing and processing bulk nanomaterials. A thorough investigation of the shock deformation of powder materials is of great engineering…
Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
The dynamic collapse of pores under shock loading is thought to be directly related to hot spot generation and material failure, which is critical to the performance of porous energetic and structural materials. However, the shock…
Neural surrogates and operator networks for solving partial differential equation (PDE) problems have attracted significant research interest in recent years. However, most existing approaches are limited in their ability to generalize…
In this work, we propose a multi-scale protocol for routine theoretical studies of chemical reaction mechanisms. The initial reaction paths of our investigated systems are sampled using the Nudged-Elastic Band (NEB) method driven by a cheap…
Simulations of biological macromolecules play an important role in understanding the physical basis of a number of complex processes such as protein folding. Even with increasing computational power and evolution of specialized…
The processing of binary alloys consisting of ferromagnetic Fe and antiferromagnetic Cr by severe plastic deformation (SPD) with different chemical compositions has been investigated. Although the phase diagram exhibits a large gap in the…
Mechanical metamaterials can be designed to exhibit unique mechanical properties, including tunable auxetic behavior as well as multi-stability, which arise from the geometry and configuration of the constituent building blocks.…
The event-by-event fluctuations in the initial energy density of the nuclear collisions lead to the decorrelation of second order flow vector, as known as its transverse-momentum ($p_{\mathrm{T}}$) and pseudorapidity ($\eta$) dependence as…
Nanocrystals (NCs) serve as versatile building blocks for the creation of functional materials, with NC self-assembly offering opportunities to enable novel material properties. Here, we demonstrate that PbS NCs functionalized with strongly…
We study the dynamics of MEMS microbeams undergoing electrostatic pull-in. At DC voltages close to the pull-in voltage, experiments and numerical simulations have reported `bottleneck' behaviour in which the transient dynamics slow down…
Nanostructured electrodes with voids or interconnected pores accommodate large volume changes, shorten ion diffusion pathways, and enhance the structural reversibility of alloying electrodes. While these nanoporous features improve the…
On the basis of the pseudopotential plane-wave(PP-PW) method in combination with the local-density-functional theory(LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111]…
Transition metal dichalcogenides offer unprecedented versatility to engineer 2D materials with tailored properties to explore novel structural and electronic phase transitions. In this work, we present the atomic-scale evolution of the…
The strength of body-centered cubic materials is traditionally known to be governed by screw dislocations. However, recent findings reveal that in certain refractory complex concentrated alloys, edge dislocations can instead control…
Understanding the evolution of dislocation structures during plastic deformation is critical for predicting the mechanical performance of metallic materials. In this work, we applied in situ scanning electron microscopy/electron backscatter…
Solid-state electrolytes are essential in the development of all-solid-state batteries. While density functional theory (DFT)-based nudged elastic band (NEB) and ab initio molecular dynamics (AIMD) methods provide fundamental insights on…
Modulating electronic structure of monolayer transition metal dichalcogenides (TMDCs) is important for many applications and doping is an effective way towards this goal, yet is challenging to control. Here we report the in-situ…
Machine learned potentials (MLPs) have been widely employed in molecular dynamics (MD) simulations to study thermal transport. However, literature results indicate that MLPs generally underestimate the lattice thermal conductivity (LTC) of…