相关论文: A simple descriptor for energetics at fcc-bcc meta…

Edge contact geometries are thought to yield ultralow contact resistances in most non-ferromagnetic metal-graphene interfaces owing to their large metal-graphene coupling strengths. Here, we examine the contact resistance of edge- versus…

The transition energies and properties of the Ir$^{17+}$ ion are calculated using the Kramers-restricted configuration-interaction (KRCI) and Fock-space coupled-cluster (FSCC) methods within the Dirac-Coulomb-Gaunt Hamiltonian framework.…

We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…

A computational method is developed for the study of mechanical response and fracture behavior of phase field crystals (PFC), to overcome a limitation of the PFC dynamics which lacks an effective mechanism for describing fast mechanical…

The efficiency of soft particles to stabilize emulsions is examined by measuring their desorption free energy, i.e., the mechanical work required to detach the particle from a fluid interface. Here, we consider rubber-like elastic as well…

The electron-excitation induced bond strength variations in metals have been predicted from density-functional theory calculations and observed experimentally, while the microscopic mechanism has yet to be elucidated. Here, we present a…

Friction-driven static electrification is familiar and fundamental in daily life, industry, and technology, but its basics have long been unknown and have continually perplexed scientists from ancient Greece to the modern high-tech era.…

The existed theories and methods for calculating interfacial thermal conductance of solid-solid interface lead to diverse values that deviate from experimental measurements. In this letter, We propose a model to estimate the ITC at high…

In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of…

This work presents a microscopic study of dissipation in fission dynamical evolutions with the time-dependent Hartree-Fock+BCS method in terms of energy dependence and pairing dependence. The friction coefficients and dissipation energies…

In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…

We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…

The strength of electronic correlation effects in the spin-dependent electronic structure of ferromagnetic bcc Fe(110) has been investigated by means of spin and angle-resolved photoemission spectroscopy. The experimental results are…

Using a thermodynamic integration scheme, we compute the free energy cost per unit area, $\gamma$, of forming an interface between a crystal and a frozen structured wall, formed by particles frozen into the same equilibrium structure as the…

We use computer simulations to study the behavior of atomically sharp and blunted cracks in various f.c.c. metals. The simulations use effective medium potentials which contain many-body interactions. We find that when using potentials…

This is a technical document that outlines a calculation of an electrostatic interaction energy between two rods, with charge helices on them, forming a braid. We deal here with screened electrostatics. A general braid geometry is…

Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…

In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…

This work quantifies the effect of misfit and threading dislocations on the surface energies of PbTe-PbSe interfaces, with the defect structures of the interfaces being obtained from atomistic and multiscale simulations of their…

The cold(neutronless) fission of $^{252}$Cf is studied in the frame of a molecular model in which the scission configuration is described by two aligned fragments interacting by means of Coulomb (+ nuclear) forces. The study is carried out…