相关论文: ReaxFF Reactive Force Field Development for Cu/Si …
Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…
We perform large-scale Quantum Monte Carlo (QMC) simulations for strongly interacting bosons in a 2D optical lattice trap, and confirm an excellent agreement with the benchmarking in-situ density measurements by the Chicago group [1]. We…
Plasticity in body-centred cubic (BCC) metals, including dislocation interactions at grain boundaries, is much less understood than in face-centred cubic (FCC) metals. At low temperatures additional resistance to dislocation motion due to…
Complex transition density can be constructed by a nuclear structure model with a complex basis and/or complex coefficient. In general, the complex transition density is converted to the real one with phase factor. In this study, we apply…
We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…
LSCF is a promising candidate for the cathode in SOFCs. Understanding the microstructural characteristics is crucial to its application because they predominately determine the performance and durability of the porous cathodes and hence of…
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…
The Washburn law has always played a critical role for ceramics. In the microscale, surface forces take over volume forces and the phenomenon of spontaneous infiltration in narrow interstices becomes of particular relevance. The Lattice…
An event-driven molecular dynamics simulation of inelastic hard spheres contained in a cylinder and subject to strong vibration reproduces accurately experimental results[1] for a system of vibrofluidized glass beads. In particular, we are…
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…
Radiation creep and swelling are irreversible deformation phenomena occurring in materials irradiated even at low temperatures. On the microscopic scale, energetic particles initiate collision cascades, generating and eliminating defects…
Probing the dynamics of superconducting transitions induced by strong electromagnetic fields is vital to designing high power devices leveraging these materials. The development of high temperature superconductors (HTS) is particularly…
Employing both electrodynamics coupled with molecular dynamics (ED-MD) simulations for atomistic models and the dynamic instability theory of electrocapillary wave, we investigate the structure evolutions and thermal runaway process of Cu,…
Metal-corroles are macrocycle organic molecules with numerous practical applications. In particular, copper corroles exhibit an interesting saddled geometry, which has attracted significant attention from theoreticians and experimentalists…
When compressed, a metallic specimen will generally experience changes to its crystallographic texture due to plasticity-induced rotation. Ultrafast x-ray diffraction techniques make it possible to measure rotation of this kind in targets…
We present a high-resolution photoemission study on the strongly correlated Ce-compounds CeCu_6, CeCu_2Si_2, CeRu_2Si_2, CeNi_2Ge_2, and CeSi_2. Using a normalization procedure based on a division by the Fermi-Dirac distribution we get…
An attempt is made to review the heat transfer and the related problems encountered in the simulation of single crystal growth. The peculiarities of conductive, convective and radiative heat transfer in the different melt, solution, and…
The macroscopic interactions of liquid iron and solid oxides, such as alumina, calcia, magnesia, silica, and zirconia manifest the behavior and efficiency of high-temperature metallurgical processes. The oxides serve dual roles, both as…
The coagulation enhancement factor due to electrostatic (Coulomb and polarization-induced) interaction between silicon nanoparticles was numerically computed for different nanoparticle sizes and charges in typical low-emperature…
Polycrystalline hcp metals - an important class of engineering materials - typically exhibit complex plasticity because of a limited number of slip systems. Among these metals, deformation is even more complicated in cobalt as it commonly…