相关论文: Multi-scale modelling to estimate spall parameters…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
While crack nucleation and propagation in the brittle or quasi-brittle regime can be predicted via variational or material-force-based phase field fracture models, these models often assume that the underlying elastic response of the…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
Nucleation and growth (N&G) - the emergence of a new phase within an initially homogeneous one - is one of the most important physical phenomena by which gas-liquid, liquid-liquid and solid-liquid phase separation takes place. Accordingly,…
Shear dilation based hydraulic stimulations enable exploitation of geothermal energy from reservoirs with inadequate initial permeability. While contributing to enhancing the reservoir's permeability, hydraulic stimulation processes may…
In this study, we address damage initiation and micro-crack formation in ductile failure of polycrystalline metals. We show how our recently published thermodynamic framework for ductile phase-field fracture of single crystals can be…
We have developed a method to simulate behavior of nanoporous materials in a molecular dynamics code. The nanoporous solid is produced via a spinodal decomposition of a material brought from a supercritical fluid into the two phase…
We report a new approach to achieve growth of highly crystalline nickel nanoparticles over an extended range of sizes (up to 100 nm in diameter) and time scales (up to several hours) by diffusional transport of constituent atoms. The…
For the numerical simulations of physical and mechanical behaviors of materials at the micro-nano scale, a coupled model with the effect of local quantum is presented in this paper. Unlike traditional methods, the transition region is not…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Breakage is generally understood in mechanical terms, yet nano-structures can rupture not only under external loads but also via thermal activation. Here we treat in a general framework the statistical mechanics of thermally induced…
We review microstructural fracture growth models suitable for the study of hydraulic fracture processes in disordered porous materials and present some basic results. It is shown that microstructural models exhibit certain similarities to…
We explore how the thermodynamic properties and dynamics of a self-interstitial prismatic dislocation loop are affected by microscopic-scale variations in its geometric configuration, an aspect that rarely received attention in literature.…
Germanium is the base element in many phase-change materials, i.e. systems that can undergo reversible transformations between their crystalline and amorphous phases. They are widely used in current digital electronics and hold great…
Control of the crystallization process at the microscopic level makes it possible to generate the nanocrystalline samples with the desired structural and morphological properties, that is of great importance for modern industry. In the…
The structures, as building-blocks for designing functional nanomaterials, have fueled the development of versatile nanoprobes to understand local structures of noncrystalline specimens. Progresses in analyzing structures of individual…
Molecular dynamics (MD) is a powerful and popular tool for understanding the dynamical evolution of materials at the nano and mesoscopic scales. There are various flavors of MD ranging from the high fidelity albeit computationally expensive…
Plasmonic devices with feature sizes of a few nanometers exhibit effects which can be described by the nonlocal hydrodynamic Drude model. We demonstrate how to exploit contour integral methods for computing eigenfrequencies and resonant…
Multiscale models of materials, consisting of upscaling discrete simulations to continuum models, are unique in their capability to simulate complex materials behavior. The fundamental limitation in multiscale models is the presence of…
Laser ablation in liquid (LAL) is important technique used for formation of nanoparticles (NP). The LAL processes cover logarithmically wide range of spatiotemporal scales and is not fully understood. The NP produced by LAL are rather…