Related papers: Screened empirical bond-order potentials for Si-C
In this study, large-scale molecular dynamics simulations with the Vashishta potential and the analytic bond-order potential (ABOP) were performed to investigate the effect of extended defects on the elastic properties of cubic silicon…
We discuss a novel approach that allows to obtain effective potentials from ab initio trajectories. Our method consists in fitting the weighted radial distribution functions obtained from the ab initio data with the ones obtained from…
Local structure characterization with the bond-orientational order parameters q4, q6, ... introduced by Steinhardt et al. has become a standard tool in condensed matter physics, with applications including glass, jamming, melting or…
We have investigated the response of amorphous silicon (a-Si), in particular crystallization, to external mechanical shear deformations using classical molecular dynamics (MD) simulations and the empirical Environment Dependent Inter-atomic…
We obtain monatomic glass formers in simulations by modifying the tetrahedral character in a silicon potential to explore a triple point zone between potentials favoring diamond (dc) and bcc crystals. dc crystallization is always preceded…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
Recent studies on fully dielectric multilayered metamaterials have shown that the negligibly small nonlocal effects (spatial dispersion) typically observed in the limit of deeply subwavelength layers may be significantly enhanced by…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
The performance of density functional theory depends largely on the approximation applied for the exchange functional. We propose here a novel screened exchange potential for semiconductors, with parameters based on the physical properties…
Based on first-principles calculation we predict two new thermodynamically stable layered-phases of silicon, named as silicites, which exhibit strong directionality in the electronic and structural properties. As compared to silicon…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
An analytical form has been derived using Ostrogradski's integration method for the interaction between two thin rods of finite lengths in arbitrary relative configurations in a 3-dimensional space, each treated as a line of material points…
The effective potential $\Phi$ of a classical ion in a weakly correlated quantum plasma in thermodynamic equilibrium at finite temperature is well described by the RPA screened Coulomb potential. Additionally, collision effects can be…
We report on a considerable improvement in the technique of measuring multiparticle correlations via integrals over correlation functions. A modification of measures used in the characterization of chaotic dynamical sytems permits fast and…
Moment Tensor Potentials (MTPs) are machine-learning interatomic potentials whose basis functions are typically selected using a level-based scheme that is data-agnostic. We introduce a post-training, cost-aware pruning strategy that…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
The electrical and optical properties of flat and planar buckled siligraphene (SiC) monolayer are examined using a first principles approach. Buckling between the Si and the C atoms in SiC structures influences and impacts the properties of…
A reliable first-principles description of singlet diradical character is essential for predicting nonlinear optical and magnetic properties of molecules. Since diradical and closed-shell electronic structures differ in their distribution…
Improved performance in higher-order spectral density estimation is achieved using a general class of infinite-order kernels. These estimates are asymptotically less biased but with the same order of variance as compared to the classical…
Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions within both Si and SiO$_2$ without the use of \textit{ab…