Related papers: Structural Simplicity as a Restraint on the Struct…
The nature of the amorphous state has been notably difficult to ascertain at the microscopic level. In addition to the fundamental importance of understanding the amorphous state, potential changes to amorphous structures as a result of…
Controlled formation of porous silicon has been of primary importance for numerous landmark applications such as light emitting sources, sensors, actuators, drug delivery systems, and energy storage applications. Frequently explored methods…
The analysis of x-ray reflectivity data from artificial heterostructures usually relies on the homogeneity of optical properties of the constituent materials. However, when the x-ray energy is tuned to an absorption edge, this homogeneity…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
We have used tight-binding molecular-dynamics simulations to investigate the role of point defects (vacancies and interstitials) on structural relaxation in amorphous silicon. Our calculations give unambiguous evidence that point defects…
Amorphous solids are mechanically rigid while possessing a disordered structure similar to that of dense liquids. Recent research indicates that dynamical heterogeneity, spatio-temporal fluctuations in local dynamical behavior, might help…
Amorphous materials of homogeneous structures usually suffer from nonuniform deformation under shear, which can develop into shear localization and eventually destructive shear band. One approach to tackle this issue is to introduce an…
The field of complex self-assembly is moving toward the design of multi-particle structures consisting of thousands of distinct building blocks. To exploit the potential benefits of structures with such `addressable complexity,' we need to…
Unraveling the structural factors influencing the dynamics of amorphous solids is crucial. While deep learning aids in navigating these complexities, transparency issues persist. Inspired by the successful application of prototype neural…
Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…
A definition of structural diversity, adapted from the biodiversity literature, is introduced to provide a general characterization of structures of condensed matter. Using the Favored Local Structure (FLS) lattice model as a testbed, the…
We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer…
In this article we report the results of global structural optimization of the Si(114) surface, which is a stable high-index orientation of silicon. We use two independent procedures recently developed for the determination of surface…
Amorphous metal-organic frameworks are an important emerging materials class that combine the attractive physical properties of the amorphous state with the versatility of metal-organic framework (MOF) chemistry. The structures of amorphous…
This paper presents a new approach to distributed controller design that exploits a partial-structure representation of linear time invariant systems to characterize the structure of a system. This partial-structure representation, called…
Liquids are in thermal equilibrium and have a non-zero static structure factor S(Q->0) = [<N^2>-<N>^2]/<N> = rho*k_B*T*Chi_T where rho is the number density, T is the temperature, Q is the scattering vector and Chi_T is the isothermal…
From density functional calculations, we show that localized states stemming from defects or topological disorder exhibit an anomalously large electron-phonon coupling. We provide a simple analysis to explain the observation and perform a…
Recent experiments on hydrogenated amorphous silicon using infrared absorption spectroscopy have indicated the presence of mono- and divacancy in samples for concentration of up to 14\% hydrogen. Motivated by this observation, we study the…
We propose a simple route to evaluate the static structure, in terms of average coordination, of completely disordered solids with spherical constituents, from ca. 55% volume fraction up to random close packing, in the absence of structural…
Training materials through periodic drive allows to endow materials and structures with complex elastic functions. As a result of the driving, the system explores the high dimensional space of structures, ultimately converging to a…