相关论文: Predicting the Fracture Propensity of Amorphous Si…
Amorphous silicon contains tunneling two-level systems, which are the dominant energy loss mechanisms for amorphous solids at low temperatures. These two-level systems affect both mechanical and electromagnetic oscillators and are believed…
There is a growing interest in producing materials with mechanical behaviours similar to those of internal organs. An artificial tissue may be expected to experience several types of compressive and shear deformation in the course of normal…
Fracture toughness is a critical mechanical property of glasses, but a detailed understanding of its link to composition and structure is still missing. Here, focusing on the industrially important family of calcium aluminosilicate glasses,…
Metals owe their unique mechanical properties to how defects emerge and propagate within their crystal structure under stress. However, the mechanisms leading from the early emerging (local) defects to the amplification of dislocations…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
We analyse the connections between structure and dynamics in two model glass-formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural…
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.…
Atomic nuclei can be spontaneously deformed into non-spherical shapes as many-nucleon systems. We discuss to what extent a similar deformation takes place in many-electron systems. To this end, we employ several many-body methods, such as…
Displacement flows are common in hydraulic fracturing, as fracking fluids of different composition are injected sequentially in the fracture. The injection of an immiscible fluid at the center of a liquid-filled fracture results in the…
We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…
The mechanical response of amorphous silica (or silica glass) under hydrostatic compression for very high pressures up to 25 GPa is modelled via an elastic-plastic constitutive equation (continuum mechanics framework).The material…
A geometrically nonlinear continuum mechanical theory is formulated for deformation and failure behaviors of amorphous polymers. The model seeks to capture material response over a range of loading rates, temperatures, and stress states…
Like many others, silicate solids dissolve when placed in contact with water. In a given aqueous environment, the dissolution rate depends highly on the composition and the structure of the solid, and can span several orders of magnitude.…
The dynamics of supercooled liquids slow down and become increasingly heterogeneous as they are cooled. Recently, local structural variables identified using machine learning, such as "softness", have emerged as predictors of local…
The fragility, that controls the temperature-dependent viscous properties of liquids as the glass transition is approached, in various glass-forming liquids with different atomic interactions and densities is investigated by molecular…
The frictional and wear performance of molybdenum disulfide (MoS2) is significantly influenced by its intrinsic arrangement of crystals or crystallinity. In this study, we investigate the effect of crystallinty on coefficient of friction…
Pinning particles at the equilibrium configuration of the liquid is expected not to affect the structure and any property that depends on the structure while slowing down the dynamics. This leads to a breakdown of the structure dynamics…
The mechanism and products of the structural collapse of the metal-organic frameworks (MOFs) UiO-66, MIL-140B and MIL-140C upon ball-milling are investigated through solid state 13C NMR and pair distribution function (PDF) studies, finding…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
We present results on a series of 2D atomistic computer simulations of amorphous systems subjected to simple shear in the athermal, quasistatic limit. The athermal quasistatic trajectories are shown to separate into smooth, reversible…