相关论文: Numerical computation of critical properties and a…

Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…

Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…

We introduce a number of techniques in quantitative convergent-beam electron diffraction under development by our group and discuss the basis for measuring interatomic electrostatic potentials (and therefore also electron densities),…

Intrinsic computation refers to how dynamical systems store, structure, and transform historical and spatial information. By graphing a measure of structural complexity against a measure of randomness, complexity-entropy diagrams display…

We develop a full theoretical approach to clustering in complex networks. A key concept is introduced, the edge multiplicity, that measures the number of triangles passing through an edge. This quantity extends the clustering coefficient in…

The scaling of the entanglement entropy at a quantum critical point allows us to extract universal properties of the state, e.g., the central charge of a conformal field theory. With the rapid improvement of noisy intermediate-scale quantum…

Edge-to-edge interprecipitate distance distributions are critical for predicting precipitation strengthening of alloys and other physical phenomena. A method to calculate this 3D distance and the 2D interplanar distance from atom-probe…

The Atom portal, udel.edu/atom, provides the scientific community with easily accessible high-quality data about properties of atoms and ions, such as energies, transition matrix elements, transition rates, radiative lifetimes, branching…

Dense arrays of semiconductor quantum dots are currently employed in highly efficient quantum dot lasers for data communications and other applications. Traditionally, the electronic properties of such quantum nanostructures have been…

The automated finite element analysis of complex CAD models using boundary-fitted meshes is rife with difficulties. Immersed finite element methods are intrinsically more robust but usually less accurate. In this work, we introduce an…

Micromechanical constitutive parameters are important for many engineering materials, typically in microelectronic applications and material design. Their accurate identification poses a three-fold experimental challenge: (i) deformation of…

We present a generalized version of the ITIM algorithm for the identification of interfacial molecules, which is able to treat arbitrarily shaped interfaces. The algorithm exploits the similarities between the concept of probe sphere used…

Using an interface inserted in a background mesh is an alternative way of constructing a complex geometrical shape with a relative low meshing efforts. However, this process may require special treatment of elements cut by the interface.…

We delineate a methodology for the specification and verification of flow security properties expressible in the opacity framework. We propose a logic, OpacTL , for straightforwardly expressing such properties in systems that can be…

The entanglement entropy of a pure quantum state of a bipartite system is defined as the von Neumann entropy of the reduced density matrix obtained by tracing over one of the two parts. Critical ground states of local Hamiltonians in one…

Fluids adsorbed in 3D wedges are shown to exhibit two types of continuous interfacial unbinding corresponding to critical and tricritical filling respectively. Analytic solution of an effective interfacial model based on the transfer-matrix…

Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors. This study will provide important…

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…

We introduce three new analytical and semi-analytical tools that allow one to determine the topological character of impurity Shiba chains. The analytical methods are based on calculating the effective Green's function of an infinite…

Studies of models of current flow behaviour in Electrical Impedance Tomography (EIT) have shown that the current density distribution varies extremely rapidly near the edge of the electrodes used in the technique. This behaviour imposes…