Nanoscale alloying and phase transformations in physical mixtures of Pd and Cu ultrafine nanoparticles are investigated in real time with in situ synchrotron-based x-ray diffraction complemented by ex situ high-resolution transmission electron microscopy. The combination of metal-support interaction and reactive/non-reactive environment was found to determine the thermal evolution and ultimate ...

We present a case study where we use automated formal analysis to reason about problem-frame concerns. The descriptions of the problem domains, machine and requirements are written in the Alloy language. We show that an evaluation of results and counterexamples provided by a model finder can reveal useful information that can help remove inconsistencies as well as composition errors.

The cluster expansion method provides a standard framework to map first-principles generated energies for a few selected configurations of a binary alloy onto a finite set of pair and many-body interactions between the alloyed elements. These interactions describe the energetics of all possible configurations of the same alloy, which can hence be readily used to identify ground state structures...

To perform a quantitative simulation using the Phase Field Method (PFM) in a real alloy system, a new strategy of modeling the microstructure evolution of Ni-base superalloy is proposed in the present paper. In this strategy, the Calculation Phase Diagram (CALPHAD) method and Cluster Variation Method (CVM) are combined with the PFM, in which the four sub-lattice model is used to evaluate the fr...

BACKGROUND Stent design and technological modifications to allow for anti-proliferative drug elution influence restenosis rates following percutaneous coronary intervention (PCI). We aimed to investigate whether peri-procedural administration of corticosteroids or the use of thinner strut cobalt alloy stents would reduce rates of binary angiographic restenosis (BAR) after PCI. METHODS This wa...

Due to the abundance of nanomaterials in medical devices and everyday products, toxicological effects related to nanoparticles released from these materials, e.g., by mechanical wear, are a growing matter of concern. Unfortunately, appropriate nanoparticles required for systematic toxicological evaluation of these materials are still lacking. Here, the ubiquitous presence of surface ligands, re...

Ab initio calculation based on density function theory (DFT) is an accurate and efficient method for modelling material properties. It is performed by solving the Shrödinger equations with a few assumptions to obtain the physical properties of the system. It is very computational demanding when dealing with large systems or longtime simulations. Developing empirical potentials on the basis of a...

The decomposition of austenite to ferrite or cementite begins at the equilibrium phase boundary of austenite/ (ferrite austenite) or austenite/(cementite austenite) in binary Fe–C phase diagram. The temperature values on the phase boundaries of austenite/(ferrite austenite) and austenite/(cementite austenite) at a certain carbon content are called Ae3 and Acm temperatures of the steel, respecti...

The force field describing the calculated interaction between atoms or molecules is key to accuracy of many molecular dynamics (MD) simulation results. Compared with traditional semi-empirical fields, machine learning fields have advantages faster speed and higher precision. We employed method atomic cluster expansion (ACE) combined first-principles density functional theory (DFT) calculations ...

Motivation „ Formal techniques not yet widely adopted by programmers. „ Commercial pressure to produce higher quality software is increasing. Motivation „ Formal techniques not yet widely adopted by programmers. „ Commercial pressure to produce higher quality software is increasing. „ Software developers favour so-called lightweight techniques that provide immediate returns and sit comfortably ...