相关论文: ReaxFF Reactive Force Field Development for Cu/Si …
The fracture of materials is a catastrophic phenomenon of considerable technological and scientific importance. Here, we analysed experiments designed for industrial applications in order to test the concept that, in heterogeneous materials…
The solid state interdiffusion in refractory metals and single crystal Si are studied in details by diffusion couple technique. The wide range of application and importance of silicides in various devices are the motivation for these…
Ruthenium thin films can serve as protective caps for multi-layer extreme ultraviolet mirrors exposed to atomic hydrogen. Hydrogen permeation through ruthenium is problematic as it leads to blisters on the mirrors. H has been shown to…
The phenomenon of electric breakdown poses serious challenge to the design of devices that operate under high gradient environments. Experimental evidence often points towards breakdown events that are accompanied by elevated temperatures…
Photosystem I is a light-driven electron transfer device. Available X-ray crystal structure from Thermosynechococcus elongatus, showed that electron transfer pathways consist of two nearly symmetric branches of cofactors converging at the…
The effective solid liquid interfacial tension (SL IFT) between pure liquids and rough solid surfaces is studied through coarse grained simulations. Using the dissipative particle dynamics method, we design solid liquid interfaces,…
ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties…
Polycrystalline samples of the solid solution Ce2Cu2-xNixIn were studied by means of x-ray powder diffraction, magnetic susceptibility and electrical resistivity measurements performed in a wide temperature range. Partial substitution of…
Supercritical CO2 (scCO2) plays a crucial role as a solvent in separation processes, advanced power cycles, and materials processing. Nonetheless, the atomistic comprehension of how the dense scCO2 matrix influences the fundamental reaction…
Tungsten is a leading candidate material for plasma-facing components in future fusion reactors. Extensive studies have been performed to better understand its behavior under irradiation. Recent experiments of Rutherford backscattering…
Aliovalent rare earth substitution into the alkaline earth site of CaFe2As2 single-crystals is used to fine-tune structural, magnetic and electronic properties of this iron-based superconducting system. Neutron and single crystal x-ray…
Silicon carbide (SiC) emerges as a promising ceramic material for high-temperature structural applications, especially within the aerospace sector. The utilization of SiC-based ceramic matrix composites (CMCs) instead of superalloys in…
The thermal characteristics of silicon between 15 and 300 deg K are investigated by applying a computer program on the solution of the differential heat diffusion equation. The computer model is linked to high-purity silicon through a set…
The heterogeneous evolution of microstructure in a single Cu/SAC305/Cu solder joint is investigated using in-situ thermal cycling combined with electron backscatter diffraction (EBSD). Local deformation due to thermal expansion mismatch…
Diffusion and clustering of lattice vacancies in silicon as a function of temperature, concentration, and interaction range are investigated by Kinetic Lattice Monte Carlo simulations. It is found that higher temperatures lead to larger…
We report empirical comparisons of Cu K-edge indirect resonant inelastic x-ray scattering (RIXS) spectra, taken at the Brillouin zone center, with optical dielectric loss functions measured in a number of copper oxides. The RIXS data are…
Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…
In this paper we use density-functional theory calculations to analyze both the stability and diffusion of Cu adatoms near and on the H-passivated Si(001) surface. Two different Cu sources are considered: depositing Cu from vacuum, and…
Under the dual background of deep adjustment of global energy pattern and severe challenges of environmental problems, solid oxide fuel cell (SOFC) has become the focus of research on efficient and clean energy conversion technology due to…
Modeling of the phosphorus radiation-enhanced diffusion in the course of implantation of high-energy protons into an elevated-temperature silicon substrate and during its treatment in a hydrogen-containing plasma with addition of a…