Related papers: Analytic binary alloy volume-concentration relatio…

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 elastic properties of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic alloy, such as the bulk modulus $B$, the shear modulus $G$, the Young's modulus $E$ and the Poisson's ratio $\sigma$, are investigated by molecular dynamics simulation in…

Using positional data from video-microscopy of a two-dimensional colloidal system and from simulations of hard discs we determine the wave-vector-dependent normal mode spring constants in the supercooled fluid and glassy state,…

By using event-driven molecular dynamics simulation, we investigate effects of varying the area fraction of the smaller component on structure, compressibility factor and dynamics of the highly size-asymmetric binary hard-disk liquids. We…

The relation between elasticity and yielding is investigated in a model polymer solid by Molecular-Dynamics simulations. By changing the bending stiffness of the chain and the bond length, semicrystalline and disordered glassy polymers -…

In this work we investigate how atomic $C_6$ coefficients and static dipole polarizabilities $\alpha$ scale with effective volume. We show, using confined atoms covering rows 1-5 of the periodic table, that $C_6/C_6^R\approx (V/V^R)^{p_Z}$…

Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold (wurtzite structure) and sixfold (rocksalt structure) coordination of…

Careful extrapolation of atomic correlation energies suggests that $E_c$ tends to $-AZ\log{Z} + BZ$ as $Z$ tends to infinity, where $Z$ is the atomic number, $A$ is known, and $B$ is about 38 milliHartrees. The coefficients roughly agree…

The primary challenge of density-functional-theory exploration of alloy systems concerns the size of computational model. Small alloy models can hardly exhibit the chemical disorder properly, while large models induce difficulty in sampling…

We present an approach to calculate the atomic bulk solubility in binary alloys based on the statistical-thermodynamic theory of dilute lattice gas. The model considers all the appropriate ground states of the alloy and results in a simple…

Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…

A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…

Amorphous solids tend to present an abundance of soft elastic modes, which diminish their transport properties, generate heterogeneities in their elastic response, and affect non-linear processes like thermal activation of plasticity. This…

The liquid structure of a glass-forming binary alloy is studied using molecular dynamics simulations. The analysis combines common neighbour analysis with the geometrical approach of Frank and Kasper to establish that the supercooled liquid…

In order to understand the long known anomalies in the composition dependence of diffusion and viscosity of binary mixtures, we introduce here two new models and carry out extensive molecular dynamic simulations. In these models, the two…

The critical nuclear charge Zc required for a heliumlike atom to have at least one bound state was recently determined with high accuracy from variational calculations. Analysis of the wave functions further suggested that the bound state…

We calculate the differential cross section of polarized light scattering from a cold and dense atomic ensemble. The regularities in the transformation of the cross section when increasing the size of the atomic ensemble are analyzed…

Using molecular dynamics simulation, we have calculated the pressure dependence of the diffusion constant in a binary Lennard-Jones Glass. We observe four temperature regimes. The apparent activation volume drops from high values in the hot…

Binary star systems are assumed to be co-natal and coeval, thus to have identical chemical composition. In this work we aim to test the hypothesis that there is a connection between observed element abundance patterns and the formation of…

We performed parallel measurements of the high-frequency shear modulus $G$ and relative volume $\Delta V/V$ for high-entropy Ti$_{20}$Zr$_{20}$Hf$_{20}$Be$_{20}$Cu$_{20}$ and Ti$_{20}$Zr$_{20}$Hf$_{20}$Be$_{20}$Ni$_{20}$ glasses upon…