Related papers: A Local Structural Basis to Resolve Amorphous Ices
Combining the principal component analysis (PCA) of X-ray spectrum with MD simulations, we experimentally reveal the existence of three basic components in water. These components exhibit distinct structures, densities, and temperature…
Taking a multidimensional time-homogeneous dynamical system and adding a randomly perturbed time-dependent deterministic signal to some of its components gives rise to a high-dimensional system of stochastic differential equations which is…
Super-cooled liquids are characterized by their fragility: the slowing down of the dynamics under cooling is more sudden and the jump of specific heat at the glass transition is generally larger in fragile liquids than in strong ones.…
We introduce structural heterogeneity, a new topological characteristic for semi-ordered materials that captures their degree of organisation at a mesoscopic level and tracks their time-evolution, ultimately detecting the order-disorder…
The postulate of the existence of a jamming phase diagram (Liu and Nagel, Nature 396, 21 EP (1998aa)) provides a theoretical basis for the classification of a wide range of amorphous solids (colloidal, molecular and emulsion glasses,…
We apply a first-principles-based atomistic model to investigate the BaTi(1-x)Zr(x)O3 phase diagram, focusing on both macroscopic and local structural changes. Our approach, which combines molecular dynamics with machine learning…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
Water ice's remarkable properties make it an important material across a range of disciplines. The combination of covalent and hydrogen bonds form a long-range lattice of oxygens, which hosts a disordered yet correlated hydrogen network. We…
Dynamic heterogeneity as one of the most important properties in supercooled liquids has been found for several decades. However, its structural origin remains open for many systems. Here, we propose a new structural parameter to…
It is difficult to quantify structure-property relationships and to identify structural features of complex materials. The characterization of amorphous materials is especially challenging because their lack of long-range order makes it…
Low-temperature properties of crystalline solids can be understood using harmonic perturbations around a perfect lattice, as in Debye's theory. Low-temperature properties of amorphous solids, however, strongly depart from such descriptions,…
We analyze the combined effect of the long range Coulomb (LRC) interaction and of surface energy on first order density-driven phase transitions in the presence of a compensating rigid background. We study mixed states formed by regions of…
Topological invariants have proved useful for analyzing emergent function as they characterize a property of the entire system, and are insensitive to local details, disorder, and noise. They support boundary states, which reduce the system…
While the realistically modeling of the thermodynamic behavior of fluids usually demands elaborated atomistic models, much have been learned from simplified ones. Here, we investigate a model where point-like particles (with activity $z_0$)…
The existence of heterogeneity in the dynamics of supercooled liquids is believed to be one of the hallmarks of the glass transition. Intense research has been carried out in the past to understand the origin of this heterogeneity in…
The role of layer disorder is important in establishing the topological phases of MoTe${_2}$. A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic…
A computational approach by an implementation of the Principle Component Analysis (PCA) with K-means and Gaussian Mixture (GM) clustering methods from Machine Learning (ML) algorithms to identify structural and dynamical heterogeneities of…
A novel form of amorphous matter characterized by marginal stability was recently discovered in the mean-field theory of structural glasses. Using this approach, we provide complete phase diagrams delimiting the location of the marginally…
We consider and compare the structural properties of bulk TIP4P water and of a sodium chloride aqueous solution in TIP4P water with concentration c = 0.67 mol/kg, in the metastable supercooled region. In a previous paper [D. Corradini, M.…
The manuscript reports the observation of time dependent localized and non-propagating structures in the coupled laser plasma system through 1-D fluid and PIC simulations. It is reported that such structures form spontaneously as a result…