Related papers: Effective interaction potential for amorphous sili…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
An analytical framework is proposed to describe the elasticity, viscosity and fragility of metallic glasses in relation to their atomic-level structure and the effective interatomic interaction. The bottom-up approach starts with forming an…
Barrier potentials gained popularity as a means for robust contact handling in physical modeling and for modeling self-avoiding shapes. The key to the success of these approaches is adherence to geometric constraints, i.e., avoiding…
We present an information-based total-energy optimization method to produce nearly defect-free structural models of amorphous silicon. Using geometrical, structural and topological information from disordered tetrahedral networks, we have…
The accuracy of atomistic simulations depends on the precision of force fields. Traditional numerical methods often struggle to optimize the empirical force field parameters for reproducing target properties. Recent approaches rely on…
We compare the vibrational properties of model SiO_2 glasses generated by molecular-dynamics simulations using the effective force field of van Beest et al. (BKS) with those obtained when the BKS structure is relaxed using an ab initio…
Borosilicate glasses are traditionally challenging to model using atomic scale simulations due to the composition and thermal history dependence of the coordination state of B atoms. Here, we report a new empirical interatomic potential…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…
We compute the effective potential $V_{\rm eff}(\phi)$ for one-component real scalar field $\phi$ in three Euclidean dimensions (3D) in the case of spontaneously broken symmetry, from the Monte Carlo simulation of the 3D Ising model in…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…
The rigorous description of correlated quantum many-body systems constitutes one of the most challenging tasks in contemporary physics and related disciplines. In this context, a particularly useful tool is the concept of effective pair…
The paper deals with the analytical integration of interaction potentials between specific geometries such as disks, cylinders, rectangles, and rectangular prisms. Interaction potentials are modeled as inverse-power laws with respect to the…
The difference between free surface energy and fracture toughness in amorphous silica is studied via multi-scale simulations. We combine the homogenization of a molecular dynamics fracture model with a phase-field approach to track and…
This contribution briefly reviews some recent work demonstrating the partial breakdown of the colloidal fluid <--> atomic fluid analogy. The success of liquid state theory for atomic fluids stems in part from the van der Waals picture,…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
We study the potential of mean force (PMF) between atomistic silica and gold nanoparticles in the vacuum by using molecular dynamics simulations. Such an investigation is devised in order to fully characterize the effective interactions…
The aim of this paper is to review and discuss qualitatively some results on the properties of amorphous packings of hard spheres that were recently obtained by means of the replica method. The theory gives predictions for the equation of…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…