(Mo1-x-Crx)Si2 composite powders were successfully synthesized by ball milling of Mo, Cr and Si elemental powders. Effects of the Cr content, milling time and annealing temperature were investigated. X-ray diffraction (XRD) was used to characterize the milled and annealed powders. The morphological and microstructural evolutions were studied by scanning electron microscopy (SEM) and transmissio...

This study extends the accurate and transferable molecular-orbital-based machine learning (MOB-ML) approach to modeling contribution of electron correlation dipole moments at cost Hartree–Fock computations. A MOB pairwise decomposition part moment is applied, these pair could be further regressed as a universal function MOs. The features consist energy their responses electric fields. An interp...

Metabolic syndrome (MS), defined as central obesity, hyperinsulinemia, insulin resistance, hypertension, dyslipidemia and glucose intolerance, has been associated with inflammatory biomarkers and cardiovascular diseases. This study was carried out on three groups of women; lean controls, moderately obese with MS (OB-MS) and morbidly obese with MS (MOB-MS). The main objectives were: 1. to analyz...

We explore the stability of structure exhibiting hybridization gaps across a broad range of binary and ternary intermetallic compositions by means of band structure and total energy calculations. This search reveals previously unknown metal-based insulators, some with large gaps exceeding 1 eV, such as Al2Fe and Al4IrRe. We confirm large gaps using a hybrid density functional including exact ex...

We present the first derivation of explicit analytic expressions for the environmental dependence of the sigma, pi, and delta bond integrals within the orthogonal two-center tight-binding approximation by using the recently developed bond-order potential theory to invert the nonorthogonality matrix. We illustrate the power of this new formalism by showing that it not only captures the transfera...

Reactive deposition epitaxy was used to synthesize thin layers of RexMo1 _ _x8i2 on Si(lOO). In the case of x= 1, ReSi2 layers of excellent crystalline quality have been reported previously [J. E. Mahan, K. M. Geib, G. Y. Robinson, R. G. Long, Y. Xinghua, G. Bai, and M.-A. Nicolet, Appl. Phys. Lett. 56, 2439 ( 1990) ]. In the case of x = 0, however, virtually no alignment of the MoSi2 and the s...

Sunlight-driven water splitting is one of the most attractive methods for solar energy conversion and storage. To achieve efficient water splitting, active catalysts for the hydrogen evolution reaction (HER) are required. Although platinum and a few other precious metals are highly active HER catalysts, their high cost and low abundance are severe hurdles for large-scale applications. The limit...