Covalent bonding and J–J mixing effects on the EPR parameters of Er^(3+) ions in GaN crystal

The EPR parameters of trivalent Er（3＋） ions doped in hexagonal Ga N crystal have been studied by diagonalizing the 364×364 complete energy matrices. The results indicate that the resonance ground states may be derived from the Kramers doublet Γ6. The EPR g-factors may be ascribed to the stronger covalent bonding and nephelauxetic effects compared with other rare-earth doped complexes, as a result of the mismatch of ionic radii of the impurity Er（3＋）ion and the replaced Ga（3＋） ion apart from the intrinsic covalency of host Ga N. Furthermore, the J–J mixing effects on the EPR parameters from the high-lying manifolds have been evaluated. It is found that the dominant J–J mixing contribution is from the manifold 2K（15/2）, which accounts for about 2.5%. The next important J–J contribution arises from the crystal–field mixture between the ground state 4I（15/2） and the first excited state4I（13/2）, and is usually less than 0.2%. The contributions from the rest states may be ignored.

Response of loose bonding on reflection and transmission of elastic waves at interface between elastic solid and micropolar porous cubic crystal

The problem of reflection and transmission of plane periodic waves incident on the interface between the loosely bonded elastic solid and micropolar porous cubic crystal half spaces is investigated. This is done by assuming that the interface behaves like a dislocation, which preserves the continuity of traction while allowing a finite amount of slip. Amplitude ratios of various reflected and transmitted waves have been depicted graphically. Some special cases of interest have been deduced from the present investigation.

Chemical Bond Parameters in Sr_3MRhO_6(M=Rare earth)

Chemical bond parameters, that is, bond covalency, bond valence, macroscopic linear susceptibility, and oxidation states of elements in Sr3MRhO6(M-Sm, Eu, Tb, Dy, Ho, Er, Yb) have been calculated. The results indicate that the bond covalency of M-O decreases sharply with the decrease of ionic radius of M3+ from Sm to Yb, while no obvious trend has been found for Rh-O and Sr-O bonds. The global instability index indicates that the crystal structures of Sr3MrhO6(M=Sm, Eu, Tb, Dy, Ho) have strained bonds.

Formation Sites and Microscopic Conformation Study on the Konjac Glucomannan Molecular Helices

In this work, the formation sites, helical parameters and hydrogen bond positions of Konjac glucomannan molecular helices were investigated using molecular dynamic simulation method. To our interest, the KGM chain is mainly composed by local left and right helix struetttres. The formation sites of KGM chain might locate at the chain-segments containing acetyl groups, and the left helix is the favorable conformation of KGM. Temperature-dependent molecule conformation study indicates that the right helix is dominant when the temperature is lower than 343 K, above which, however, the left helix is dominating （right helix disappears）. In addition, intramolecular hydrogen bonds in the left helix can be found at the -OH groups on C（2）, C（4） and C（6） of mannose residues; comparably, the intramolecular hydrogen bonds in the right helix can be mainly observed at the -OH groups on C（4） and C（6） of the mannose residues and C（3） of the glucose residues. In conclusion, molecular dynamic simulation is an efficient method for the microscopic conformation study of glucomannan molecular helices.

Effects of the structural order of canthaxanthin on the Raman scattering cross section in various solvents:A study by Raman spectroscopy and ab initio calculation

In this work,we measure the Raman scattering cross sections（RSCSs） of the carbon-carbon（CC） stretching vibrational modes of canthaxanthin in benzene,acetone,n-heptane,cyclohexane,and m-xylene.It is found that the absolute RSCS of CC stretching mode of canthaxanthin reaches a value of 10 24 cm ^-2 ·molecule ^-1 ·sr ^-1 at 8×10 ^-5 M,which is 6 orders of magnitude larger than general RSCS（10 30 cm 2 ·molecule 1 ·sr 1）,and the RSCSs of canthaxanthin in various solvents are very different due to the hydrogen bond.A theoretical interpretation of the magnetic experimental results is given,which is introduced in a qualitative nonlinear model of coherent weakly damped electron-lattice vibration in the structural order of polyene chains.In addition,the optimal structure and the bond length alternation（BLA） parameter of canthaxanthin are calculated using quantum chemistry calculation（at the b3lyp/6-31g（d,p） level of theory）.The theoretical calculations are in good agreement with the experimental results.Furthermore,the combination of Raman spectroscopy and the quantum chemistry calculation study would be a quite suitable method of studying the structures and the properties of the π-conjugated systems.

DEM investigation of weathered rocks using a novel bond contact model

The distinct element method（DEM） incorporated with a novel bond contact model was applied in this paper to shed light on the microscopic physical origin of macroscopic behaviors of weathered rock, and to achieve the changing laws of microscopic parameters from observed decaying properties of rocks during weathering. The changing laws of macroscopic mechanical properties of typical rocks were summarized based on the existing research achievements. Parametric simulations were then conducted to analyze the relationships between macroscopic and microscopic parameters, and to derive the changing laws of microscopic parameters for the DEM model. Equipped with the microscopic weathering laws, a series of DEM simulations of basic laboratory tests on weathered rock samples was performed in comparison with analytical solutions. The results reveal that the relationships between macroscopic and microscopic parameters of rocks against the weathering period can be successfully attained by parametric simulations. In addition, weathering has a significant impact on both stressestrain relationship and failure pattern of rocks.

Study of Properties of Intermetallic Compounds of Rare Earth Metals by Artificial Neural Networks

The results of an expert system of lanthanide intermetallic compounds using artificial neural networks and chemical bond parameter method were reported. Two pattern recognition neural models, one for prediction of the occurrence of 1 : 1 lanthanide intermetallic compounds with CsClstructure and the other for prediction of congruent or incongruent melting types, were developed. Four regression neural models were also developed for prediction of melting point of these compounds. In order to get rid of overfitting, cross-vahdation method was used for the neural models. And satisfactory results were obtained in all of the neural models in this paper.

Bond Valence Sum Analysis of Tl(Ⅰ) and Tl(Ⅲ) Complexes with O and N Donors

The influence of the lone pair of electrons in thallium complexes is analyzed using the bond valence sum method.Bond length data for metal-organic Tl complexes were obtained from the Cambridge Structural Database（CSD）,and problems with searching the CSD file for Tl complexes are discussed.The recommended R0 values for Tl（Ⅰ）-O of 2.162 ,Tl（Ⅲ）-O of 2.016 ,Tl（Ⅰ）-N of 2.286 ？,and for Tl（Ⅲ）-N of 2.014 used with b = 0.37 were derived from analyses of homoleptic Tl-O,Tl-N,and heteroleptic Tl-O and-N metal organic complexes.These R0 values can be used to assign correctly the oxidation state of Tl in complexes containing any combination of Tl-O or Tl-N bonds.Examples of questionable oxidation states for Tl complexes are given.The R0 value for Tl（Ⅲ）-Cl of 2.300 was also determined.

DETERMINATION OF CREEP PROPERTIES OF THERMAL BARRIER COATING(TBC)SYSTEMS FROM THE INDENTATION CREEP TESTING WITH ROUND FLAT INDENTERS

Indentation creep behavior with cylindrical flat indenters on the thermal barrier coating (TBC) was studied by finite element method (FEM). On ike constant applied indentation creep stress, there is a steady creep rate for each case studied for different creep properties of the TBC system. The steady creep depth rate depends on the applied indentation creep stress and size of the indenters as well as the creep properties of the bond coat of the TBC and the substrate. The possibilities to determine the creep properties of a thermal barrier system from indention creep testing were discussed. As an example, with two different size indenters, the creep properties of bond coat of the TBC system can be derived by an inverse FEM method. This study not only provides a numerical method to obtain the creep properties of the TBC system, but also extends the application of indentation creep method with cylindrical flat indenters.

Modeling of flexible wheat straw by discrete element method and its parameter calibration

To simulate the bending behavior of wheat straw,a flexible straw model was developed based on the Hertz-Mindlin with bonding model using discrete element method.The proposed model was constructed by bonding straw units(filled by multi-spherical method)through parallel bonding keys.By means of a three-point bending test,single-factor sensitivity analysis and calibration of bonding parameters were performed.Results showed that elastic modulus of the flexible straw enhanced with the increase of bonded disk radius,normal stiffness per unit area and shear stiffness per unit area.The three bonding parameters were respectively calibrated to be 2.11 mm,9.48×10^(9)N/m^(3)and 4.67×10^(9)N/m^(3) by solving the regression equation developed from Box-Behnken design.The simulated elastic modulus(in terms of those three calibrated parameters)exhibited 4.20%difference with the measured one.It proved that the flexible straw could accurately demonstrate bending property of the wheat straw.This would not only help to improve accuracy in simulating wheat straw,but also provide references for flexible straw modeling and parameters calibration of other crops.