Universal tight binding model for chemical reactions in solution and at surfaces. II. Water

A revised water model intended for use in condensed phase simulations in the framework of the self consistent polarizable ion tight binding theory is constructed. The model is applied to water monomer, dimer, hexamers, ice, and liquid, where it demonstrates good agreement with theoretical results obtained by more accurate methods, such as DFT and CCSD(T), and with experiment. In particular, the temperature dependence of the self diffusion coefficient in liquid water predicted by the model, closely reproduces experimental curves in the temperature interval between 230 K and 350 K. In addition, and in contrast to standard DFT, the model properly orders the relative densities of liquid water and ice. A notable, but inevitable, shortcoming of the model is underestimation of the static dielectric constant by a factor of two. We demonstrate that the description of inter and intramolecular forces embodied in the tight binding approximation in quantum mechanics leads to a number of valuable insights which can be missing from ab initio quantum chemistry and classical force fields. These include a discussion of the origin of the enhanced molecular electric dipole moment in the condensed phases, and a detailed explanation for the increase of coordination number in liquid water as a function of temperature and compared with ice-leading to insights into the anomalous expansion on freezing. The theory holds out the prospect of an understanding of the currently unexplained density maximum of water near the freezing point. 

Micro-scale wear characteristics of electroless Ni-P/SiC composite coating under two different sliding conditions

The electroless nickel composite (ENC) with various silicon carbide contents was deposited onto aluminium alloy (LM24) substrate. The wear behaviour and the microhardness of the composite coating samples were investigated and compared with particles free and aluminium substrate samples using micro-scale abrasion tester and microhardness tester respectively. The wear scar marks and wear volume were analysed by optical microscope. The wear tracks were further studied using scanning electron microscopy (SEM). The embedded particles were found to get pressed into the matrix which helps resisting further wearing process for composite samples. However, random orientation of microcuts and microfallow were seen for ENC sample but more uniform wearing was observed for EN sample. The composite coating with low content of SiC was worn minimum. Early penetration into the substrate was seen for samples with higher SiC content. Microhardness was improved after heat treatment for all the samples containing various SiC content. Under dry sliding condition, inclusion of particles in the matrix did not improve the wearing resistance performance in as-deposited state. The wearing worsened as the content of the particles increased generally. However, on heat treatment, the composite coatings exhibited improved wear resistance and the best result was obtained from the one with low particle contents.