density functional theory (dft) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1h)–one (mpo), as a representative of pyridinone derivatives, at the fullerene (c60) surfaces. optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (cq) have been evaluated to investigate the str...

We present the results of calculations of surface relaxations, energetics, and bonding properties for CaTiO3 001 and 011 surfaces using a hybrid description of exchange and correlation. We consider both CaO and TiO2 terminations of the nonpolar 001 surface and Ca, TiO, and O terminations of the polar 011 surface. On the 001 surfaces, we find that all upper-layer atoms relax inward on the CaO-te...

Transition metal carbides (TMC) are characterized with high melting points which make experimental determination of their average surface energies a difficult task. A database of 3d, 4d and 5d TMC is hereby established using machine learning technique on the platform of support vector regression (SVR). SVR was built, trained and validated using some selected metals in periodic table and accurac...

Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their remarkable strength at high temperatures. Optimizing the chemical compositions these achieve a combination and room-temperature ductility remains challenging. Systematic predictions correlated properties across vast compositional space would speed alloy discover process. In present work, we performed f...

Knowledge of surface free energies (and its components) between two entities is important. They dictate not only the strength of the interaction, but also control the processes such as the stability of aqueous colloidal suspensions, the dynamics of molecular self-assembly, wetting, spreading, deinking and adhesion (1-4). Many of the mineral processing techniques, e.g. froth flotation, selective...

Abs t rac t -The persistence of many seemingly metastable mineral assemblages in sediments and soils is commonly attributed to their sluggish transformation to the stable-phase assemblage. Although undoubtedly kinetics plays a major role, this study shows that thermodynamic factors, particularly surface energy, significantly influence the free energy. Enthalpies of formation of boehmite samples...

We consider general surface energies, which are weighted integrals over a closed surface with a weight function depending on the position, the unit normal and the total curvature of the surface. Energies of this form have applications in many areas, such as materials science, biology and image processing. Often one is interested in finding a surface that minimizes such an energy, which entails ...