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Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60…
We derive exact results for stress correlations in near-crystalline systems in two and three dimensions. We study energy minimized configurations of particles interacting through Harmonic as well as Lennard-Jones potentials, for varying…
In this paper we address the temporal energy growth associated with numerical approximations of the perfectly matched layer (PML) for Maxwell's equations in first order form. In the literature, several studies have shown that a numerical…
The analysis of spatial extremes requires the joint modeling of a spatial process at a large number of stations and max-stable processes have been developed as a class of stochastic processes suitable for studying spatial extremes. Spatial…
We provide strong numerical evidence for a hidden multihyperuniform long-range order (MHLRO) in SiGeSn medium-entropy alloys (MEAs), in which the normalized infinite-wavelength composition fluctuations for all three atomic species are…
Disordered spring networks that are undercoordinated may abruptly rigidify when sufficient strain is applied. Since the deformation in response to applied strain does not change the generic quantifiers of network architecture - the number…
Mathematical crystal chemistry views crystal structures as the optimal solutions of mathematical optimization problem formalizing inorganic structural chemistry. This paper introduces the minimum and maximum atomic radii depending on the…
Autocatalytic chemical reaction networks can collectively replicate or maintain their constituents despite degradation reactions only above a certain threshold, which we refer to as the decay threshold. When the chemical network has a…
Slow relaxation and plastic deformation in disordered materials such as metallic glasses and supercooled liquids occur at dynamical heterogeneities, or neighboring particles that rearrange in a correlated, cooperative manner. Dynamical…
We report on the results of molecular dynamics simulation (MD) studies of the classical two-dimensional electron crystal in the presence disorder. Our study is motivated by recent experiments on this system in modulation doped semiconductor…
Order versus disorder in the structure of materials plays a key role in the theoretical prediction of their properties. However, this structural description appears to be ineffective for new families of materials such as high entropy alloys…
Amorphous solids such as glass are ubiquitous in our daily life and have found broad applications ranging from window glass and solar cells to telecommunications and transformer cores. However, due to the lack of long-range order, the…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
Using a fast and accurate neural network potential we are able to systematically explore the energy landscape of large unit cells of bulk magnesium oxide with the minima hopping method. The potential is trained with a focus on the…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
We investigate the development of tearing-mode instability using the highest-resolution two-dimensional magnetohydrodynamic simulations of reconnecting current sheets performed on a uniform grid, for Lundquist numbers of $10^3 \le S \le 5…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
The aim of this article is to investigate the well-posedness, stability and convergence of solutions to the time-dependent Maxwell's equations for electric field in conductive media in continuous and discrete settings. The situation we…
Our goal is to develop a design framework for multifunctional mechanical metamaterials that can tune their rigidity while optimizing other desired properties. Towards this goal, we first demonstrate that underconstrained central force…