Related papers: A simple descriptor for energetics at fcc-bcc meta…
We derive exact results for the fluctuations in energy produced by microscopic disorder in near-crystalline athermal systems. Our formalism captures the heterogeneity in the elastic energy of polydispersed soft disks in energy-minimized…
The structural features of the interface between the cystalline and amorphous phases of Si solid are studied in simulations based on a combination of empirical interatomic potentials and a nonorthogonal tight-binding model. The…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
Stacking fault energy (SFE) plays an important role in deformation mechanisms and mechanical properties of face-centered cubic (fcc) metals and alloys. In metastable fcc alloys, the SFEs determined from density functional theory (DFT)…
In this work, we conducted molecular dynamics simulations to study the fracture mechanism of ice crystals in a bulk phase and at ice-ice interfaces at the atomistic scale. We show that there exists a narrow disordered interfacial layer…
We perform relativistic configuration-interaction calculations of the energy levels of the low-lying and core-excited states of beryllium-like iron, Fe$^{22+}$. The results include the QED contributions calculated by two different methods,…
Continuing the arguments in Paper I (arXiv: cond-mat/0405487), we model the temperature dependence of interstitial defects in a surface-free face-centered-cubic (fcc) elemental crystal and obtain the free energy and correlation behavior…
We justify and evaluate backflow-threebody wavefunctions for a two component system of electrons and protons. Based on the generalized Feynman-Kacs formula, many-body perturbation theory, and band structure calculations, we analyze the use…
The oxygen vacancy is a crucial intrinsic defect in metal-ultrathin oxide semiconductor heterostructures, and its formation at an interface is of great importance in determining the device performance and degradation. This paper presents an…
We have investigated the transmission of electrons and holes through interfaces between superconducting aluminum (Tc = 1.2 K) and various normal non-magnetic metals (copper, gold, palladium, platinum, and silver) using Andreev-reflection…
We study the dynamics of weakly deformed interfaces separating two stable phases, starting from the fluctuating hydrodynamics of the phase-separating fields. Using a well-chosen definition for the interface and the dynamical-action…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
Chemical interface damping is a change in the effective collision frequency of conduction band electrons in metal originating from a chemical change of the metal interface. In this work, we present in-situ ellipsometric measurements that…
The energy-energy correlation (EEC) measures the angular distribution of the energy that flows through two calorimeters separated by some relative angle in the final state created by a source. We study this observable in the limit of small…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
We study the interface between a solid trapped within a bath of liquid by a suitably shaped non-uniform external potential. Such a potential may be constructed using lasers, external electric or magnetic fields or a surface template. We…
For a set of fcc metals our total energy calculations, based on many body potentials, show that activation barriers for lateral manipulation of an adatom at a step edge depend on the tip/substrate composition. Of the six homogeneous systems…
The contribution of the smectic-nematic interface to the surface energy of a nematic liquid crystal sample is analyzed. By means of a simple model it is shown that the surface energy depends on the thickness of the region over which the…
Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…