相关论文: A modified W-W interatomic potential based on ab i…

A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics…

The experimental thermonuclear reactor, ITER, is currently being constructed in Cadarache, France. The reactor vessel will be constructred with a beryllium coated wall, and a tungsten coated divertor. As a plasma-facing component, the…

We consider temperature-induced melting of a Wigner solid in one dimensional (1D) and two dimensional (2D) lattices of electrons interacting via the long-range Coulomb interaction in the presence of strong disorder arising from charged…

We use the density matrix formalism in order to calculate the energy level shifts, in second order on interaction, of an atom in the presence of a perfectly conducting wall in the dipole approximation. The thermal corrections are also…

The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…

In this work, we study the thermo-mechanical behavior of metallic structures designed to significantly change shape in response to thermal stimuli. This behavior is achieved by arranging two metals with different coefficient of thermal…

While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…

Temperature-dependent London penetration depth, $\lambda(T)$, of a high quality optimally-doped $\text{YBa}_{2}\text{Cu}_{3}\text{O}_{7-\delta}$ single crystal was measured using tunnel-diode resonator. Controlled artificial disorder was…

Using the multipolar expansion of electrostatic and magnetostatic potential energies, we characterize the long-range interactions between two weakly-bound diatomic molecules, taking as an example the paramagnetic Er$_2$ Feshbach molecules…

The design and performance of future fusion power plants will depend on accurate atomic data for plasma-facing material and plasma impurity species. A leading candidate for the plasma-facing material is tungsten due to its high melting…

The mean vertical heat transport $\langle wT \rangle$ in convection between isothermal plates driven by uniform internal heating is investigated by means of rigorous bounds. These are obtained as a function of the Rayleigh number $R$ by…

The antikaon optical potential in hot and dense nuclear matter is studied within the framework of a coupled-channel self-consistent calculation taking, as bare meson-baryon interaction, the meson-exchange potential of the J\"ulich group.…

We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and…

The changing thermal conductivity of an irradiated material is among the principal design considerations for any nuclear reactor, but at present few models are capable of predicting these changes starting from an arbitrary atomistic model.…

The interplay of screw dislocations with carbon atoms is investigated in tungsten at high temperature using in situ straining experiments in a transmission electron microscope (TEM) and through ab initio calculations. When the temperature…

We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…

The binding energies of deformed even-even nuclei have been analysed within the framework of a recently proposed microscopic-macroscopic model. We have used the semiclassical Wigner - Kirkwood $\hbar$ expansion up to fourth - order, instead…

Tungsten is considered as one of the most promising materials for nuclear fusion reactor chamber applications. Wire + Arc Additive Manufacturing has already demonstrated the ability to deposit defect-free large-scale tungsten structures,…

We statistically reconstruct a three-dimensional model of a tungsten-silver composite from an experimental two-dimensional image. The effective Young's modulus ($E$) of the model is computed in the temperature range 25-1060^o C using a…

Ab-initio calculations for the electronic and optical properties of single-layer (SL) tungsten disulfide (WS$_2$) in the presence of substitutional Erbium defects (Er$_{\rm W}$) are presented, where the W atom is replaced by an Er atom.…