J.B. Qu
,
Z.D. Wang
,
X.H. Liu and G.D. Wang (The State Key laboratory of Rolling and Automation
,
Northeastern University
,
Shenyang 110006
,
China)
金属学报(英文版)
On the thermodynamics basis of regular solution sub-lattice model and soperelement model, kinetics basis of Cahn's transformation kinetics theory, and according to Scheil's additivity rule and eoperimental results obtained by thermal dilation method,a prediction model of transformations from hot-deformed austenite to ferrite, pearlite and bainite in low alloy steels, which could be applied to continuoas cooling process, is developed. The calculated transformed junctions of each phase based on laboratory controlled rolling and controlled cooling conditions in a low alloy steel are in reasonable agreement with the measured ones.
关键词:
transformation kinetics
,
null
,
null
,
null
Communications in Theoretical Physics
By using the theory of pressure-induced shifts and the eigenfunctions at normal and various pressures obtained from the diagonalization of the complete d(3) energy matrix adopting C-3v symmetry, g factors of the ground state of ruby and their pressure-induced shifts have been calculated. The results are in very good agreement with the experimental data. For the precise calculation of properties of the ground state, it is necessary to take into account the effects of all the excited states by the diagonalization of the complete energy matrix.
关键词:
crystal fields;g factors;ruby;high-pressure effects
Journal of Materials Science
Solid state amorphizations in mechanically deformed Ni/Ti multilayer composites have been investigated by differential scanning calorimetry and X-ray diffraction. The growth of amorphous alloy in our Ni/Ti composites was facilitated by the large number of grain boundaries and relatively large degree of disorder induced in the metal layers by the cold rolling. The formation of different products of solid-state reaction in the Ni/Ti composites has bee,n elucidated in terms of magnetic and enthalpy analysis. It is thought that the solid state amorphization occurs first during heating, followed by the formation of intermetallic compounds through direct solid-state reaction of elemental nickel and titanium and by the crystallization of the amorphous alloy already formed by the solid state amorphization reaction. The values of the activation energy for interdiffusion and interdiffusion coefficient for the formation of amorphous alloy in the Ni/Ti composites have also been calculated.
关键词:
diffusion couples;interdiffusion reactions;elemental composites;thin-films;ni/zr;ni;planar;binary;growth;alloys
Journal of Alloys and Compounds
As hydrogen, deuterium and tritium storage materials, a series of investigations of mechanical and thermal properties of titanium hydrides, deuterides and tritides have been performed, however, very limited theoretical studies of thermodynamic properties for them can be found. Based on density-functional theory (DFT) and density-functional perturbation theory (DFPT) we have discussed systematically the hydrogen isotope effects on the thermodynamic properties of TiX2 (X = H, D, and T) system. Our calculations indicate that for evaluating accurately their physical properties at absolute zero temperature, such as the equilibrium lattice constants, bulk modulus, and heat of formation, the zero-point energy correction must be taken into account. By performing the phonon calculation within quasiharmonic approximation (QHA), we obtain their vibrational free energies, vibrational entropies, and temperature dependence of specific heat, thermal expansion, and bulk modulus. Those results demonstrate that comparing with TiH2, TiT2 and TiD2 are more stable and the zero-point effects play an important role in their thermal expansion. The increase in the force constant between Ti and H causes the higher value of specific heat of TiH2 during the phase transition from FCC to FCT. In addition, comparing with available experimental values, we can conclude that QHA is feasible for describing the thermal properties of TiX2. (C) 2006 Elsevier B.V. All rights reserved.
关键词:
isotope effects;thermodynamic properties;density-functional;perturbation theory;quasiharmonic approximation;functional perturbation-theory;neutron spectroscopy;thermal-properties;titanium;hydrogen;dependence;expansion;constants;palladium;hydrides
Science in China Series B-Chemistry
The equation of the state of the hydrogen bonding fluid system of A(a)D(d) type is studied by the principle of statistical mechanics. The influences of hydrogen bonds on the equation of state of the system are obtained based on the change in volume due to hydrogen bonds. Moreover, the number density fluctuations of both molecules and hydrogen bonds as well as their spatial correlation property are investigated. Furthermore, an equation describing relation between the number density correlation function of "molecules-hydrogen bonds" and that of molecules and hydrogen bonds is derived. As application, taking the van der Waals hydrogen bonding fluid as an example, we considered the effect of hydrogen bonds on its relevant statistical properties.
关键词:
hydrogen bonding fluid;equation of state;fluctuation;correlation;effect;liquid methanol;temperature;water;dependence
YU Hailiang
,
LIU Xianghua
,
LI Changsheng
,
Y. Kusaba
钢铁研究学报(英文版)
The behavior of transversal cracks on the surface of the slab corner during vertical and horizontal (VH) rolling process with flat vertical roll and groove vertical roll was simulated by explicit dynamic finite element method. The closure and growth of crack and the contact pressure on surfaces of the crack in contacting zone between slab and roll during rolling process were analyzed. The results showed that during vertical rolling process, when the groove vertical roll is used, the maximum contact pressure on surfaces of the crack is 115 MPa, and the closure of crack is stable; when the flat vertical roll is used, the maximum contact pressure on surfaces of the crack is 70 MPa, and it fluctuates greatly. During horizontal rolling process, when groove vertical roll is used, the contact pressure becomes zero which may accelerate the growth of crack; when flat vertical roll is used, there is still contact pressure. The calculated results are in good agreement with the results of test.
关键词:
slab;crack;VH rolling process;FEM
Communications in Theoretical Physics
By successively taking into account various interactions for d(2) ions in trigonally distorted cubic crystal fields, detailed analyses, derivations and calculations of the zero-field splitting (ZFS) and g factors of the ground state have been carried out; and their physical essentials and origins have been clearly revealed. The mistakes and shortcomings in some references have been corrected and improved. The calculated results are in excellent agreement with experimental data and much better than those of previous work. It is found that both the combined action of the trigonal field and spin-orbit interaction and the interaction between the ground state and excited states are quite necessary for causing ZFS of the ground state, and both the spin-orbit interaction and the admixture between the ground state and excited states are necessary for causing the deviation of g factors of the ground state from spin-only values.
关键词:
zero-field splitting;g factors;d(2) ions;crystal field;combined;action;admixture of wavefunction
Applied Physics a-Materials Science & Processing
The Seebeck coefficient is a function of carrier concentration and configurational entropy. In this report, we semi-theoretically investigate the Seebeck coefficient of Ln (x) Ca(1-x) MnO(3) (Ln=Rare-earth) perovskites based on the electronic structure of the 3d orbitals of Mn ions, using the developed Heikes model, Boltzmann transport model, and diffusion model. The results show that the Seebeck coefficient of such a strongly correlated electron system in paramagnetic state is remarkably affected by site degeneracy. As temperature decreases, the evolution of the spin and orbital degrees of freedom together with the change in phonon scattering mode describes the Seebeck coefficient behavior satisfactorily. The phonon drag effect at low temperature is also discussed.
关键词:
high-temperature;thermoelectric-power;thermal-conductivity;transport-properties;single-crystals;electron;thermopower;manganites;oxide;heat
