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We investigate a lattice-fluid model defined on a two-dimensional triangular lattice, with the aim of reproducing qualitatively some anomalous properties of water. Model molecules are of the "Mercedes Benz" type, i.e., they possess a D3…
A toy model of two dimensional nanoindentation in finite crystals is proposed. The crystal is described by periodized discrete elasticity whereas the indenter is a rigid strain field of triangular shape representing a hard knife-like…
Solution-phase bottom up self-assembly of nanocrystals into superstructures such as ordered superlattices is an attractive strategy to generate functional materials of increasing complexity, including very recent advances that incorporate…
The dynamical response of metallic clusters up to $10^3$ atoms is investigated using the restricted molecular dynamics simulations scheme. Exemplarily, sodium like material is considered. Correlation functions are evaluated to investigate…
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density functional calculations. The Keating model is based on atomistic modeling of elastic interactions in…
As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…
The objective of this work is to assess computationally efficient coarse-grained plasticity models against high-fidelity crystal plasticity simulations for magnesium polycrystals over a wide range of textures and grain sizes. A basic…
Anisotropic fluids appear in a diverse array of systems, from liquid-crystal displays to bacterial swarms, and are characterized by orientational order. Large colloidal particles immersed in such environments disturb the medium's…
Understanding charge storage in low-dimensional electrodes is crucial for developing novel ecologically friendly devices for capacitive energy storage and conversion, water desalination, etc. Exactly-solvable models allow in-depth analyses…
Electronic nematic order has been reported in a rich landscape of materials, encompassing not only a range of intertwined correlated and topological phenomena, but also different underlying lattice symmetries. Motivated by these findings,…
Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum…
We present a high-throughput nanoindentation study of in-situ bending effects on incipient plastic deformation behavior of polycrystalline and single-crystalline pure aluminum and pure copper at ultra-nano depths (<200nm). We find that…
Orientational and positional ordering properties of liquid crystal monolayers are examined by means of Fundamental-Measure Density Functional Theory. Particles forming the monolayer are modeled as hard parallelepipeds of square section of…
In alloy thermodynamics, stochastically disordered state (SDS), where each lattice point is stochastically occupied by constituents according to given composition, is typically referred to investigating physical properties for homogeneously…
For obtaining reliable nanostructural details of large amounts of sample --- and if it is applicable --- Small-Angle Scattering (SAS) is a prime technique to use. It promises to obtain bulk-scale, statistically sound information on the…
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…
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…
A smooth path of rearrangement from the body-centered cubic (bcc) to the face-centered cubic (fcc) lattice is obtained by introducing a single parameter to cuboidal lattice vectors. As a result, we obtain analytical expressions in terms of…
We review the recent literature on the simulation of the structure and deformation of amorphous glasses, including oxide and metallic glasses. We consider simulations at different length and time scales. At the nanometer scale, we review…
Continuum models of plasticity fail to capture the richness of microstructural evolution because the continuum is a homogeneous construction. The present study shows that an alternative way is available at the mesoscale in the form of truly…