相关论文: Revealing the dynamic responses of Pb under shock …
Halide perovskite nanocrystals are leading candidates for next-generation optoelectronics, yet the role of surface ligands in controlling their phonon dynamics remains poorly understood. These dynamics critically govern nonradiative…
It is now possible to create perfect crystal nanowires of many metals. The deformation of such objects requires a good understanding of the processes involved in plasticity at the nanoscale. Isotropic compression of such nanometre scale…
Modeling high-dimensional, nonlinear dynamic structural systems under natural hazards presents formidable computational challenges, especially when simultaneously accounting for uncertainties in external loads and structural parameters.…
Covering elastic substrates with stiff biomimetic scales significantly alters the bending behavior via scales engagement. This engagement is the dominant source of nonlinearity in small deflection regime. As deformation proceeds, an…
In this study, we use discrete dislocation dynamics (DDD) simulation to investigate the effect of heterogeneous dislocation density on the transition between quasi-elastic deformation and plastic flow in face-centered cubic single crystals.…
Dynamic nucleation of dislocations caused by a stress front ('shock') of amplitude $\sigma_{\rm a}$ moving with speed $V$ is investigated by solving numerically the Dynamic Peierls Equation with an efficient method. Speed $V$ and amplitude…
Interactions between an edge dislocation and a void in copper are investigated by means of molecular dynamics simulation. The depinning stresses of the leading partial and of the trailing partial show qualitatively different behaviors. The…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
Data-driven material models have many advantages over classical numerical approaches, such as the direct utilization of experimental data and the possibility to improve performance of predictions when additional data is available. One…
The evolution of metals micro/nano-structure upon severe plastic deformation (SPD) is still far to be theoretically explained, while experimental datasets are persistently growing. Major problem associated with understanding of SPD is a…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…
Equations for dislocation evolution bridge the gap between dislocation properties and continuum descriptions of plastic behavior of crystalline materials. Computer simulations can help us verify these evolution equations and find their…
Lead phthalocyanine (PbPc), a non-planar molecule, is studied on Pb(100) using scanning tunneling spectroscopy. A rigid shift of the molecular orbitals is found between molecules with the central Pb ion pointing to (PbPc$\downarrow$) or…
Complex cementitious matrices undergo weathering with environmental exchange and can release metallic pollutants during alteration. The molecular mechanisms responsible for metal release are difficult to identify, though this is necessary…
Structural heterogeneity of amorphous solids present difficult challenges that stymie the prediction of plastic events, which are intimately connected to their mechanical behavior. Based on a perturbation analysis of the potential energy…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
This paper shows how data-driven machine learning approaches can improve growth control, reproducibility, and physical insight in the pulsed laser deposition (PLD) growth of correlated oxides. Despite well-known relationships between growth…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
Developing a deep understanding of macroscopic mechanical properties of amorphous systems which lack structural periodicity, has posed a key challenge, not only at the level of theory but also in molecular simulations. Despite significant…
The thermodynamic description of dislocation glide in crystals depends crucially on the shape of the Peierls barrier that the dislocation has to overcome when moving in the lattice. While the height of this barrier can be obtained…