Related papers: New optimization scheme to obtain interaction pote…

Using an effective potential method, a replica formulism is set up for describing supercooled liquids near their glass transition. The resulting potential is equivalent to that for an Ising spin glass in a magnetic field. Results taken from…

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 oxygen stoichiometry is an essential key to tune functional properties of advanced oxide materials and thus has motivated numerous studies of the oxygen off-stoichiometry diagram, with the aim to determine and control structural,…

Isotropic pairwise interactions that promote the self assembly of complex particle morphologies have been discovered by inverse design strategies derived from the molecular coarse-graining literature. While such approaches provide an avenue…

One emerging approach for the fabrication of complex architectures on the nanoscale is to utilize particles customized to intrinsically self-assemble into a desired structure. Inverse methods of statistical mechanics have proven…

The influence of static stress and alternating loading direction on the potential energy and mechanical properties of amorphous alloys is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture…

In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…

Physical systems are modelled and investigated within simulation software in an increasing range of applications. In reality an investigation of the system is often performed by empirical test scenarios which are related to typical…

Glasses remain an elusive and poorly understood state of matter. For example, it is not clear how we can design an efficient macroscopic glass former by tuning the properties of its microscopic building blocks. In this paper, we propose a…

This paper develops approximate message passing algorithms to optimize multi-species spherical spin glasses. We first show how to efficiently achieve the algorithmic threshold energy identified in our companion work, thus confirming that…

The effect of cyclic loading on relaxation dynamics and mechanical properties of metallic glasses is studied using molecular dynamics simulations. We consider the Kob-Andersen three-dimensional binary mixture rapidly cooled across the glass…

We present a recursive procedure to calculate the parameters of the recently introduced multicanonical ensemble and explore the approach for spin glasses. Temperature dependence of the energy, the entropy and other physical quantities are…

Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…

In this paper, a formalism for the activation volume of glass forming materials is suggested. An isothermal equation of state for the activation volume is formulated, which is extended to a generalized equation of state that describes the…

Motivated by the concept of partial ergodicity, we present an alternative description of covalent and ionic glassy solids as statistical ensembles of crystalline local minima on the potential energy surface. We show analytically that the…

Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…

Models with fewer parameters are often easier to interpret and more robust. Parsimony can be achieved through optimizing objectives like the AIC or BIC, which are functions of the the number of free parameters in the model. Optimizing this…

In this paper we focus on the mechanical properties of oligomeric glasses (waxes), employing a microscopic model that provides, via numerical simulations, information about the shear modulus of such materials, the failure mechanism via…

For one-dimensional systems with delta-contact interactions, the convergence of the exact-diagonalization method is tested with a basis of harmonic oscillator eigenfunctions with frequency $\Omega$ optimized through the minimization of the…

We provide a computational method for quickly determining the correct distribution of optically active nanoparticles for a desired response. This is achieved by simulating the optical response of single nanoparticles and performing a…