相关论文: What Stabilizes the Intermediate Structure of an A…

A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…

The constitutive characterization of the uniformity and homogeneity of binary elastic composites is presented in terms of a combination of the material groupoids of the individual constituents. The incorporation of these two groupoids…

We have studied the competition between helix formation and aggregation for a simple polymer model. We present simulation results for a system of two such polymers, examining the potential of mean force, the balance between inter and…

Plasticity in amorphous solids is mediated by localized quadrupolar instabilities, but the mechanism by which an amorphous solid eventually fails or melts is debated. In this work we argue that these phenomena can be investigated in the…

This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…

We employ adaptive mesh refinement, implicit time stepping, a nonlinear multigrid solver and parallel computation, to solve a multi-scale, time dependent, three dimensional, nonlinear set of coupled partial differential equations for three…

We propose a model addressing the coupling mechanism between two spatially modulated monolayers. We obtain the mean-field phase diagrams of coupled bilayers when the two monolayers have the same preferred modulation wavelength. Various…

Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…

Using first-principles density functional theory based calculations, we analyze the structural stability of small clusters of 3$d$ late transition metals. We consider the relative stability of the two structures - layer-like structure with…

It is shown that a compound elastic structure, which displays a dynamic instability, may be designed as the union (or 'fusion') of two structures which are stable when separately analyzed. The compound elastic structure has two degrees of…

Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…

We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…

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…

The question of the local stability of the (replica-symmetric) amorphous solid state is addressed for a class of systems undergoing a continuous liquid to amorphous-solid phase transition driven by the effect of random constraints. The…

We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…

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…

The universal anomalous vibrational and thermal properties of amorphous solids are believed to be related to the local variations of the elasticity. Recently it has been shown that the vibrational properties are sensitive to the glass's…

We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…

Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…

The review presents the results of theoretical and experimental studies of the structure, bonding between atoms, mechanical properties, thermal stability, and oxidation and corrosion resistance of films based on ternary transition metal…