Recent experiments show that the grain boundaries (GBs) of copper nanoparticles (NPs) lead to an outstanding performance in reducing CO2 and CO to alcohol products. We report here multiscale simulations that simulate experimental synthesis conditions to predict the structure of a 10 nm Cu NP (158 555 atoms). To identify active sites, we first predict the CO binding at a large number of sites an...

Although solid Au is usually most stable as a face-centered cubic (fcc) structure, pure hexagonal close-packed (hcp) Au has been successfully fabricated recently. However, the phase stability and mechanical property of this new material are unclear, which may restrict its further applications. Here we present the evidence that hcp → fcc phase transformation can proceed easily in Au by first-pri...

The use of appropriate level of theories for studying weak van der Waal interactions such as 8-8stacking interactions of aromatic molecules has been an important aspect, since the high levelmethods have limitations for application to large molecules. The differences in the stacking energiesof various aromatic molecular structures are found significant. It is also very important for identifyingt...

The Fe3Al alloy with D03 structure exhibits large recoverable strains due to reversible slips. Tension and compression experiments were conducted on single crystals of Fe3Al, and the onset of slip in forward and reverse directions were obtained utilizing high-resolution digital image correlation technique. The back stress provides the driving force for reversal of deformation upon unloading, re...

Titanium with Nb, Zr, and Ta alloying substitutions possesses high plastic slip resistance and high transformation strains upon bcc (b) to orthorhombic ða00Þ transformation. In the current study, we determine the critical resolved shear stress (CRSS) for slip in Ti alloyed for a wide composition range of Nb, Ta, and Zr. The CRSS is obtained with a proposed Peierls–Nabarro formalism incorporatin...

this paper concentrates on a new procedure which experimentally recognises gears and bearings faults of a typical gearbox system using a least square support vector machine (lssvm). two wavelet selection criteria maximum energy to shannon entropy ratio and maximum relative wavelet energy are used and compared to select an appropriate wavelet for feature extraction. the fault diagnosis method co...

this paper concentrates on a new procedure which experimentally recognises gears and bearings faults of a typical gearbox system using a least square support vector machine (lssvm). two wavelet selection criteria maximum energy to shannon entropy ratio and maximum relative wavelet energy are used and compared to select an appropriate wavelet for feature extraction. the fault diagnosis method co...

This letter presents a study of the atomic mechanism of the initiation of motion of a static twin plane under applied mechanical load in a model shape-memory material. By tracking the deformation under load and using linear stability analysis, we find that the eigenvalues of the Hessian matrix provide an indicator of the initiation of motion of the twin plane. The initiation of motion is signal...