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The dynamic and static critical behavior of five binary Lennard-Jones liquid mixtures, close to their continuous demixing points (belonging to the so-called model H' dynamic universality class), are studied computationally by combining…
The thermodynamic properties of Bi-Sn were studied at 600 and 900K using a quasi-lattice theory. After successful fitting of Gibbs free energies of mixing and thermodynamic activities, the fitting parameters were used to investigate the…
Using molecular dynamics simulation we examine changeovers among crystal, glass, and liquid at high density in a two dimensional binary mixture. We change the ratio between the diameters of the two components and the temperature. The…
The investigation of devitrification in thermally annealed nanodimensional glassy alloy thin films provides a comprehensive understanding of their thermal stability, which can be used to explore potential applications. The amorphous to…
The close-range interaction of dislocations and solute clusters in the Al-Mg binary system is studied by means of atomistic simulations. We evaluate the binding energy of dislocations to the thermodynamically stable solute atmospheres that…
The conformational behavior of a polymer in a critical binary solvent confined in a porous medium is studied. The size of the polymer in bulk, which is mainly governed by the correlation length of the solvent density fluctuations, depends…
In this work, the calculation of complexity on atomic systems is considered. In order to unveil the increasing of this statistical magnitude with the atomic number due to the relativistic effects, recently reported in [A. Borgoo, F. De…
Adding plasticizers is a well-known procedure to reduce the glass transition temperature in polymers. It has been recently shown that this effect shows a non-monotonic dependence on the size of additive molecules [The Journal of Chemical…
The vibrational excitations of ozone, including both bending and stretching vibrations, are studied in the framework of a symmetry-adapted algebraic approach. This method is based on the isomorphism between the U(2) algebra and the…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
We combine the shoving model of $T$-dependent viscosity of supercooled liquids with the Zwanzig-Mountain formula for the high-frequency shear modulus, using the $g(r)$ of MD simulations of metal alloys as the input. This scheme leads to a…
We derive the finite-volume correction to the binding energy of an N-particle quantum bound state in a cubic periodic volume. Our results are applicable to bound states with arbitrary composition and total angular momentum, and in any…
The influence of cyclic loading and glass stability on structural relaxation and yielding transition in amorphous alloys was investigated using molecular dynamics simulations. We considered a binary mixture cooled deep into the glass phase…
The volume density of a hyperbolic link is defined as the ratio of hyperbolic volume to crossing number. We study its properties and a closely-related invariant called the determinant density. It is known that the sets of volume densities…
The preceding theory of excluded volume effects is applied to the Daud and coworkers' observations. Based on various researchers' experimental data, it is suggested that the Daud and coworkers' value in the bulk state may be revised from 82…
At low concentrations of methanol in ethanol-methanol binary system, the molecular interactions are seen to be uniquely complex. It is observed that the ethanol aggregates are not strictly hydrogen-bonded complexes; dispersion forces also…
The free energy of mixing and the entropy of mixing for Cu$_{x}$Al$_{1-x}$ liquid binary alloys have been systematically investigated by using the electronic theory of metals along with the perturbation approach at a thermodynamic state…
Supercooled liquids are characterized by relaxation times that increase dramatically by cooling or compression. Many liquids have been shown to obey power-law density scaling, according to which the relaxation time is a function of density…
We derive stability conditions of Asymmetric Nuclear Matter ($ANM$) and discuss the relation to mechanical and chemical instabilities of general two-component systems. We show that the chemical instability may appear as an instability of…