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Alchemical perturbation density functional theory has been shown to be an efficient and computationally inexpensive way to explore chemical compound space. We investigate approximations made, in terms of atomic basis sets and perturbation…
Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…
An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values…
The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with…
We report on the statistics of bubble size, topology, and shape and on their role in the coarsening dynamics for foams consisting of bubbles compressed between two parallel plates. The design of the sample cell permits control of the liquid…
The mean volume reflection angle of a high-energy charged particle passing through a bent crystal is expressed as an integral involving the effective interplanar potential over a single crystal period. Implications for positively and…
Quantum droplets are ultradilute liquid states which emerge from the competitive interplay of two Hamiltonian terms, the mean-field energy and beyond-mean-field correction, in a weakly interacting binary Bose gas. We relate the formation of…
A class of two-species ({\it three-states}) bimolecular diffusion-limited models of classical particles with hard-core reacting and diffusing in a hypercubic lattice of arbitrary dimension is investigated. The manifolds on which the…
In materials science, wedge disclinations are defects caused by angular mismatches in the crystallographic lattice. To describe such disclinations, we introduce an atomistic model in planar domains. This model is given by a…
We study correlations of non-affine displacement during simple shear deformation of Cu-Zr bulk metallic glasses in molecular dynamics calculations. In the elastic regime, our calculations show exponential correlation with a decay length…
The temperature and time dependencies of viscosity of the liquid alloys, Al87Ni8Y5, Al86Ni8La6, Al86Ni8Ce6, and the binary Al-Ni and Al-Y melts with Al concentration over 90 at.% have been studied. Non-monotonic relaxation processes caused…
Based on a successful description of II-VI ternary alloys, which introduces an empirical bowing parameter to the widely used virtual crystal approximation, we set up a tight-binding Hamiltonian to describe the Zn_{1-y}Cd_ySe_{1-x}Te_x and…
The yielding transition, structural relaxation, and mechanical properties of metallic glasses subjected to repeated loading are examined using molecular dynamics simulations. We consider a poorly-annealed Cu-Zr amorphous alloy periodically…
Experiments show that all the derivatives of the thermo-physical variables are nearly constant. The constant value of the derivatives indicates linear relationship between the variables. Neither the volume coefficient of thermal expansion…
It is established within the Thomas -- Fermi model that a bound state of a proton with a heavy atom should exist. On the one hand, the electrons of the atom screen the proton's field. This decreases the repulsion force between the proton…
In the paper the behavior of density (or specific volume), the heat of evaporation and entropy per molecule for normal and heavy water on their coexistence curves is discussed. The special attention is paid on the physical nature of the…
A model of two coupled Ablowitz-Ladik (AL) lattices is introduced. While the system as a whole is not integrable, it admits reduction to the integrable AL model for symmetric states. Stability and evolution of symmetric solitons are studied…
We propose an improved effective-medium theory to obtain the concentration dependence of the viscosity of particle suspensions at arbitrary volume fractions. Our methodology can be applied, in principle, to any particle shape as long as the…
Exciton effects on conjugated polymers and the resulting optical nonlinearities are investigated in soliton lattice systems. The magnitude of the THG at the 10 percent doping increases by the factor about 10^2 from that of the neutral…
Binary mixtures of hard-spheres with different diameters and square-well attraction between different particles are studied by theory and Monte Carlo simulations. In our mesoscopic theory, local fluctuations of the volume fraction of the…