Molecular/Cluster Statistical Thermodynamics Methods To Simulate Quasi-Static Deformations At Finite Temperature

The rapid evolution of nanotechnology appeals for the understanding of global response of nanoscale systems based on atomic interactions, hence necessitates novel, sophisticated, and physically based approaches to bridge the gaps between various length and time scales. In this paper, we propose a group of statistical thermodynamics methods for the simulations of nanoscale systems under quasi-static loading at finite temperature, that is, molecular statistical thermodynamics (MST) method, cluster statistical thermodynamics (CST) method, and the hybrid molecular/cluster statistical thermodynamics (HMCST) method. These methods, by treating atoms as oscillators and particles simultaneously, as well as clusters, comprise different spatial and temporal scales in a unified framework. One appealing feature of these methods is their "seamlessness" or consistency in the same underlying atomistic model in all regions consisting of atoms and clusters, and hence can avoid the ghost force in the simulation. On the other hand, compared with conventional MD simulations, their high computational efficiency appears very attractive, as manifested by the simulations of uniaxial compression and nanoindenation. (C) 2008 Elsevier Ltd. All rights reserved.

Thermal fatigue on pistons induced by shaped high power laser. Part I: Experimental study of transient temperature field and temperature oscillation

Thermal fatigue behavior is one of the foremost considerations in the design and operation of diesel engines. It is found that thermal fatigue is closely related to the temperature field and temperature fluctuation in the structure. In this paper, spatially shaped high power laser was introduced to simulate thermal loadings on the piston. The incident Gaussian beam was transformed into concentric multi-circular beam of specific intensity distribution with the help of diffractive optical element (DOE), and the transient temperature fields in the piston similar to those under working conditions could be achieved by setting up appropriate loading cycles. Simulation tests for typical thermal loading conditions, i.e., thermal high cycle fatigue (HCF) and thermal shock (or thermal low cycle fatigue, LCF) were carried out. Several important parameters that affect the transient temperature fields and/or temperature oscillations, including controlling mode, intensity distribution of shaped laser, laser power, temporal profile of laser pulse, heating time and cooling time in one thermal cycle, etc., were investigated and discussed. The results show that as a novel method, the shaped high power laser can simulate thermal loadings on pistons efficiently, and it is helpful in the study of thermal fatigue behavior in pistons. (C) 2007 Elsevier Ltd. All rights reserved.

The magnetic and structure properties of room-temperature ferromagnetic semiconductor (Ga,Mn)N

Diluted magnetic semiconductor (Ga,Mn)N were prepared by the implantation of Mn ions into GaN/Al2O3 substrate. Clear X-ray diffraction peak from (Ga,Mn)N is observed. It indicates that the solid solution (Ga,Mn)N phase was formed with the same lattice structure as GaN and different lattice constant. Magnetic hysteresis-loops of the (Ga,Mn)N were obtained at room temperature (293 K) with the coercivity of about 2496.97 A m(-1). (C) 2003 Elsevier B.V. All rights reserved.

Numerical Study on Flow Field and Temperature Distribution in Growth Process of 200 mm Czochralski Silicon Crystals

The melt flow and temperature distribution in a 200 mm silicon Czochralski furnace with a cusp magnetic field was modeled and simulated by using a finite-volume based FLUTRAPP ( Fluid Flow and Transport Phenomena Program) code. The melt flow in the crucible was focused, which is a result of the competition of buoyancy, the centrifugal forces caused by the rotations of the crucible and crystal, the thermocapillary force on the free surfaces and the Lorentz force induced by the cusp magnetic field. The zonal method for radiative heat transfer was used in the growth chamber, which was confined by the crystal surface, melt surface, crucible, heat shield, and pull chamber. It was found that the cusp magnetic field could strength the dominant counter-rotating swirling flow cell in the crucible and reduce the flow oscillation and the pulling-rate fluctuation. The fluctuation of dopant and oxygen concentration in the growing crystal could thus be smoothed.

Microstructure and high-temperature wear and oxidation resistance of laser clad gamma/W2C/TiC composite coatings on gamma-TiAl intermetallic alloy

There are very strong interests in improving the high-temperature wear resistance of the y-TiAl intermetallic alloy, especially when applied as tribological moving components. In this paper, microstructure, high-temperature dry sliding wear at 600 degrees C and isothermal oxidation at 1000 degrees C on ambient air of laser clad gamma/W2C/TiC composite coatings with different constitution of Ni-Cr-W-C precursor mixed powders on TiAl alloy substrates have been investigated. The results show that microstructure of the laser fabricated composite coatings possess non-equilibrium microstructure consisting of the matrix of nickel-base solid solution gamma-NiCrAl and reinforcements of TiC, W2C and M23C6 carbides. Higher wear resistance than the original TiAl alloy is achieved in the composite coatings under high-temperature wear test conditions. However, the oxidation resistance of the laser clad gamma/W2C/TiC composite coatings is deceased. The corresponding mechanisms resulting in the above behaviors of the laser clad composite coatings are discussed. (c) 2006 Elsevier B.V. All rights reserved.

Experimental investigation on bubble coalescence under nonuniform temperature distribution in reduced gravity

Results on bubble coalescences from the space experiment of thermocapillary bubble migration conducted on board the Chinese 22nd recoverable satellite are presented in this paper. Some coalescences of large spherical bubbles under microgravity are observed through bubbles staying at the upper side of the test cell. The data of bubble coalescence time are recorded and compared with theoretical predictions, which is based on a theory to describe the tendency of coalescence connected to chemical potential difference. It is implied that the theory is applicable for the experimental data of bubble coalescence. Moreover, the angle between the line of two bubble centers and temperature gradient falled mostly in the range 20 degrees-40 degrees. (C) 2007 Elsevier Inc. All rights reserved.

Atomistic investigation of the effects of temperature and surface roughness on diffusion bonding between Cu and Al

Molecular dynamics (MD) simulations are carried out to analyze the diffusion bonding at Cu/Al interfaces. The results indicate that the thickness of the interfacial layer is temperature-dependent, with higher temperatures yielding larger thicknesses. At temperatures below 750 K, the interface thickness is found to increase in a stepwise manner as a function of time. At temperatures above 750 K, the thickness increases rapidly and smoothly. When surface roughness is present, the bonding process consists of three stages. In the first stage, surfaces deform under stress, resulting in increased contact areas. The second stage involves significant plastic deformation at the interface as temperature increases, resulting in the disappearance of interstices and full contact of the surface pair. The last stage entails the diffusion of atoms under constant temperature. The bonded specimens show tensile strengths reaching 88% of the ideal Cu/Al contact strength. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.