Related papers: Effective interaction potential for amorphous sili…
Molecular dynamics (MD) simulations involving reactive potentials can be used to model material failure. The empirical potentials which are used in such simulations are able to adapt to the atomic environment, at the expense of a…
The present contribution proposes a universal framework to formulate generalized section-section interaction potentials (SSIP) within the geometrically exact beam theory. By exploiting the fundamental kinematic assumption of undeformable…
While the density functional theory with integral equations techniques are very efficient tools in numerical analysis of complex fluids, an analytical insight into the phenomenon of effective interactions is still limited. In this paper we…
This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomic configurations on which the potential is fitted. It is…
We discuss the situation where attractive and repulsive portions of the inter-particle potential both contribute significantly to glass formation. We introduce the square-well potential as prototypical model for this situation, and {\it…
The asymptotic iteration method (AIM) is applied to obtain highly accurate eigenvalues of the radial Schroedinger equation with the singular potential V(r)=r^2+\lambda/r^\alpha (\alpha,\lambda> 0) in arbitrary dimensions. Certain…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We present a direct method for solving the inverse problem of designing isotropic potentials that cause self-assembly into target lattices. Each potential is constructed by matching its energy spectrum to the reciprocal representation of…
Review paper on computer simulations of the structure of amorphous silica.
This letter introduces ab initio study of the full activation-volume tensor of crystalline defects as a means to make contact with mechanical response experiments. We present a theoretical framework for prediction of the internal friction…
In this paper, we first develop a mathematical model for long-range, hydrophobic attraction between amphiphilic particles. The non-pairwise interactions follow from the first variation of a hydrophobic attraction domain functional. The…
We have measured the velocity of a running crack in brittle single crystal silicon as a function of energy flow to the crack tip. The experiments are designed to permit direct comparison with molecular dynamics simulations; therefore the…
This paper proposes that elastic potentials, which may be rigorously formulated using the negative Gibbs free energy or the complementary strain energy density, should be used as the basis for the plastic part of elasto-plastic constitutive…
The formalism based on correlated basis functions and the cluster expansion technique has been recently employed to derive an effective interaction from a realistic nuclear hamiltonian. To gauge the reliability of this scheme, we perform a…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Elastic interaction of pressurized spherical cavities embedded in a three-dimensional hyperelastic medium is computationally analyzed. Using finite element analysis across several positive and negative pressure scenarios, we calculate the…
By means of molecular dynamics simulations we examine the aging process of a strong glass former, a silica melt modeled by the BKS potential. The system is quenched from a temperature above to one below the critical temperature, and the…
The method for the recursive calculation of the effective potential is applied successfully in case of weak coupling limit (g tend to zero) to a multidimensional complex cubic potential. In strong-coupling limit (g tend to infinity), the…
Steady-state pair correlations between inelastic granular beads in a vertically shaken, quasi two-dimensional cell can be mapped onto the particle correlations in a truly two-dimensional reference fluid in thermodynamic equilibrium. Using…
We propose an Eulerian thermodynamically compatible model for ideal plasticity of crystalline solids treated as a material flow through an adjustable crystal lattice space. The model is based on the additive splitting of the velocity…