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We investigate a supersolid state in hardcore boson models on the face-centered-cubic (FCC) lattice. The supersolid state is characterized by a coexistence of crystalline order and superfluidity. Using a quantum Monte Carlo method based on…
Semiconductor nanocrystals (NCs) experience stress and charge transfer by embedding materials or ligands and impurity atoms. In return, the environment of NCs experiences a NC stress response which may lead to matrix deformation and…
The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth…
Models which allow an explicit application to structurally modulated substances are reviewed within the frame of a symmetry-based approach starting from discrete lattice theory. Focus is set on models formulated in terms of local variables…
The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temperature EOSs of Ni-Al alloys on FCC and BCC lattices are…
Solid solubility (SS) is one of the most important features of alloys, which is usually difficult to be largely tuned in the entire alloy concentrations by external approaches. Some alloys that were supposed to have promising physical…
Core-shell CdSe/CdS nanocrystals are a very promising material for light emitting applications. Their solution-phase synthesis is based on surface-stabilizing ligands that makes them soluble in organic solvents, like toluene or chloroform.…
An intriguing phenomenon displayed by granular flows and predicted by kinetic-theory-based models is the instability known as particle "clustering," which refers to the tendency of dissipative grains to form transient, loose regions of…
This paper presents the development of a density-based solver suitable for cavitating flows in the OpenFOAM framework. In this solver, the thermodynamic equilibrium mixture approach is adopted to model the presence of and the phase…
We present a multiscale simulation framework that couples the Finite Element Method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of…
This study investigates the emergence of chaotic dynamics in Bose-Einstein condensates (BECs) subjected to both alternating (AC) and constant (DC) components of the interaction strength, modeled through the scattering length. We…
The precipitation of a glass forming solute from solution is modelled using a lattice model previously introduced to study dissolution kinetics of amorphous materials. The model includes the enhancement of kinetics at the surface of a glass…
The transport of deformable particles through porous media underlies a wealth of applications ranging from filtration to oil recovery to the transport and spreading of biological agents. Using direct numerical simulations, we analyze the…
SiGe alloy scattering is of significant importance with the introduction of strained layers and SiGe channels into CMOS technology. However, alloy scattering has till now been treated in an empirical fashion with a fitting parameter. We…
Recently, laser-assisted chemical vapor deposition was used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC). MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight…
A Finite Element procedure based on a full implicit backward Euler predictor/corrector scheme for the Cosserat continuum is here presented. Since this is based on invariants of the stress and couple stress tensors and on the spectral…
We performed molecular dynamics simulations to investigate the mechanical response of face-centered cubic (FCC) nickel under uniaxial compression and nanoindentation using traditional interatomic potentials, including the Embedded Atom…
We propose an adaptive polygonal finite element formulation for collapse plastic analysis of solids. The article contributes into four crucial points: 1) Wachspress shape functions at vertex and bubble nodes handled at a primal-mesh level;…
The superior properties of high-entropy multi-functional materials are strongly connected with their atomic heterogeneity through many different local atomic interactions. The detailed element-specific studies on a local scale can provide…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…