相关论文: OKMC simulations of Fe-C systems under irradiation…

In this work, the evolution of nanomechanical properties was studied systematically as a function of temperature, chemical, and microstructural complexity of different Fe-based alloys. Experiments were performed at different temperatures…

In many of the high-precision optical frequency standards with trapped atoms or ions that are under development to date, the AC Stark shift induced by thermal radiation leads to a major contribution to the systematic uncertainty. We present…

Lattice kinetic Monte Carlo simulations have become a vital tool for predictive quality atomistic understanding of complex surface chemical reaction kinetics over a wide range of reaction conditions. In order to expand their practical value…

Ferritic/martensitic steels will be used as structural components in next generation nuclear reactors. Their successful operation relies on an understanding of irradiation-induced defect behaviour in the material. In this study, Fe and FeCr…

The study of ultracold optically trapped atoms has opened new vistas in the physics of correlated quantum systems. Much attention has now turned to mixtures of bosonic and fermionic atoms. A central puzzle is the disagreement between the…

Several interesting phenomena are observed when materials are put under pressure. The goal is to achieve modification and control over their mechanical and electronic (conduction) properties. Within this spirit, we have recently focused our…

Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…

We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…

A model lattice ab initio parameterised Hamiltonian spanning a broad range of alloy compositions and a large variety of chemical and magnetic configurations has been developed for face-centered cubic Fe-Ni alloys. Thermodynamic and magnetic…

The slow microstructural evolution of materials often plays a key role in determining material properties. When the unit steps of the evolution process are slow, direct simulation approaches such as molecular dynamics become prohibitive and…

The nucleation of carbon nanotubes on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. This technique closely follows the conditions of the synthesis of carbon nanotubes by…

The nucleation of carbon caps on small nickel clusters is studied using a tight binding model coupled to grand canonical Monte Carlo simulations. It takes place in a well defined carbon chemical potential range, when a critical…

Thermodynamic descriptions of all binaries within the Cr-Fe-Mo-Nb-Ni system have been complied and, where necessary, remodeled. Notably, the Cr-Fe and Fe-Mo systems have been remodeled using comprehensive sublattice models for the…

We describe a model of inelastic and elastic collisional dynamics of atoms in an optical dipole trap that utilizes numerical evaluation of statistical mechanical quantities and numerical solution of equations for the evolution of number and…

We describe the development of a new object kinetic Monte Carlo code where the elementary defect objects are off-lattice atomistic configurations. Atomic-level transitions are used to transform and translate objects, to split objects and to…

Cesium adsorption structures on Ag(111) were characterized in a low-temperature scanning tunneling microscopy experiment. At low coverages, atomic resolution of individual Cs atoms is occasionally suppressed in regions of an otherwise…

Irradiation of materials in nuclear test reactors and power plants is known to alter the properties of the material. The irradiation event happening at pico- or nanosecond time scales are affecting the evolution and properties of the…

We model the efficiency of loading atoms of various species into a one dimensional optical lattice from a cold ensemble taking into account the initial cloud temperature and size, the lattice laser properties affecting the trapping…

Development of high strength carbon fibers (CFs) requires an understanding of the relationship between the processing conditions, microstructure and resulting properties. We developed a molecular model that combines kinetic Monte Carlo…

Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…