相关论文: High-precision molecular dynamics simulation of UO…

Uranium dioxide has been widely used as a nuclear fuel in commercial light water reactors due to its high uranium density and chemical stability. However, its relatively low thermal conductivity is not optimal from the viewpoints of fuel…

We present a study of the structural phase transition, mechanical and thermodynamic properties of UO$_{2}$ by means of the local density approximation (LDA)$+U$ approach. A phase transition pressure of 40 GPa, which agrees well with the…

Ordered intermetallics are long believed to be the final products of the aging of U-Nb solid solutions at low temperatures, a crucial property for the practical applications of this alloy in engineering and industry. However, such…

In this article we investigated surface of nanocrystals (NC) of uranium dioxide (UO2) using molecular dynamics (MD) under isolated (non-periodic) boundary conditions with the approximation of pair potentials and rigid ions. It is shown that…

We study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO_3. First, we derive these curves from the equations of state (EOS) of the fully interacting systems,…

Polymerization of C60 molecular crystal under high pressure and high temperature is simulated by using linear scaling tight binding molecular dynamics (TBMD) with Graphic Processing Unit (GPU) as a computational accelerator for…

We report an experimental study of peak and phase-space density of a two-stage magneto-optical trap (MOT) of 6-Li atoms, which exploits the narrower $2S_{1/2}\rightarrow 3P_{3/2}$ ultra-violet (UV) transition at 323 nm following trapping…

Ammonia is predicted to be one of the major components in the depths of the ice giant planets Uranus and Neptune. Their dynamics, evolution, and interior structure are insufficiently understood and models rely imperatively on data for…

We report the results of inelastic neutron scattering experiments performed with triple-axis spectrometers to investigate the low-temperature collective dynamics in the ordered phase of uranium dioxide. The results are in excellent…

We investigate quasiparticle relaxation dynamics in URu$_{2-x}$Fe$_{x}$Si$_{2}$ single crystals using ultrafast optical-pump optical-probe (OPOP) spectroscopy as a function of temperature ($T$) and Fe substitution ($x$), crossing from the…

A strongly coupled ultracold plasma can be used as an excellent test platform for studying many-body interactions associated with various plasma phenomena. In this paper we discuss an approach that makes possible creation of the…

Simulation of 'hybrid' superconductors of 3d-, 4d- and 5d-transition elements consisting of two different superconducting fragments located between positively charged ions planes - B'O2 oxide planes and B2C2 intermetallic layers - has been…

We performed first-principles molecular dynamics calculations for lithium using the projector augmented waves method and the generalized gradient approximation as exchange-correlation energy. The melting curve of lithium was computed using…

We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0-400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the ``reference…

Unconventional quantum states, most notably the two-dimensional (2D) superconductivity, have been realized at the interfaces of oxide heterostructures where they can be effectively tuned by the gate voltage ($V_G$). Here we report that the…

The complex interplay between several active degrees of freedom (charge, lattice, orbtial and spin order) is thought to determine the electronic properties of many oxides, but the respective role of the various contributions is often…

The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…

Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials. Superionic crystalline materials having a liquid-like conductivity {\sigma} are…

Modern graphics processing units (GPUs) provide impressive computing resources, which can be accessed conveniently through the CUDA programming interface. We describe how GPUs can be used to considerably speed up molecular dynamics (MD)…

We report a combined experimental and theoretical study of the melting curve and the structural behavior of vanadium under extreme pressure and temperature. We performed powder x-ray diffraction experiments up to 120 GPa and 4000 K,…