Molecular dynamics simulation of entropy and surface tension for grain boundary of α-Fe

The grain boundary is an interface and the surface tension is one of its important thermodynamic properties. In this paper, the surface tension of the ∑9 grain boundary for α-Fe at various temperatures and pressures is calculated by means of Computer Molecular Dynamics (CMD). The results agree satisfactorily with the experimental data. It is shown that the contribution of entropy to surface tension of grain boundary can be ignored.

Interface energy and its influence on interface fracture between metal and ceramic thin films in nanoscale

A theoretical model about the size-dependent interface energy between two thin films with different materials is developed by considering the chemical bonding contribution based on the thermodynamic expressions and the structure strain contribution based on the mechanical characteristics. The interface energy decreases with reducing thickness of thin films, and is determined by such available thermodynamic and mechanical parameters as the melting entropy, the melting enthalpy, the shear modulus of two materials, etc. The predicted interface energies of some metal/MgO and metal/Al2O3 interfaces based on the model are consistent with the results based on the molecular mechanics calculation. Furthermore, the interface fracture properties of Ag/MgO and Ni/Al2O3 based on the atomistic simulation are further compared with each other. The fracture strength and the toughness of the interface with the smaller structure interface energy are both found to be lower. The intrinsic relations among the interface energy, the interface strength, and the fracture toughness are discussed by introducing the related interface potential and the interface stress. The microscopic interface fracture toughness is found to equal the structure interface energy in nanoscale, and the microscopic fracture strength is proportional to the fracture toughness. (C) 2010 American Institute of Physics. [doi:10.1063/1.3501090]

Crack Patterns in Ceramic Plates after Quenching

The crack patterns generated in a real ceramic plate and in a plate stacked by ceramic slabs under quenching are experimentally studied. The results here reveal that there are some distinct differences between the two crack patterns. The reasons that caused the differences are the size and boundary effects of the slabs. These crack patterns are very useful to understand the failure mechanisms of ceramic materials in thermal shock.

Deformation behaviour of electrodeposited nanocrystalline Ni with broad grain size distribution

In the present work, nanocrystalline Ni (nc-Ni) with a broad grain size distribution (BGSD) of 5-120 nm and an average grain size of 27.2 nm was prepared. The BGSD nc-Ni sample shows a similar strength and good ductility in comparison with electrodeposited nc-Ni with a narrow grain size distribution. The intracrystalline dislocation network was observed in the post-deformed microstructure confirming the conventional intracrystalline dislocation sliding mechanism in BGSD nc-Ni. The uniaxial tensile loading-unloading-loading deformation shows BGSD nc-Ni has the capability to store dislocations in the grain interior, which is very limited compared with that of coarse grained metals. For BGSD nc-Ni, the strain rate sensitivity of flow stress m enhances with decreasing strain rate. At the strain rate of 5 x 10(-6) s(-1), m was estimated to be 0.055. At the corresponding strain rate, the enhanced ductility along with the decreased strength was achievable, indicating activation of other deformation mechanisms, e. g. grain boundary sliding or diffusion.

Universal Biot number determining stress duration and susceptibility of ceramic cylinders to quenching

A universal Biot number, which not only describes the susceptibility of ceramic cylinders to quenching but also determines the duration that ceramic cylinders are subjected to thermal stress during thermal shock, is theoretically obtained. The analysis proves that thermal shock failure of ceramic cylinders with a Biot number greater than the critical value is a rapid process, which only occurs in the initial heat conduction regime. The results provide a guide to the selection of ceramic materials for thermostructural engineering, with particular reference to thermal shock.

Thermal analysis of microstructural evolution of Al2O3 surface modified layers

Solidification behavior and microstructural evolution of surface modified layers in plasma cladding technique are studied via numerical simulations. Both the coupling effect of temperature and solid volume fraction are considered in the proposed thermal analytical model, by which the transient temperature distributions are calculated and the shape of melting pool is determined. Furthermore, we perform microscopic thermal analysis on the nucleation and growth behaviors of ceramic hardening phases and dendrites, as well as the kinetics of related two-phase flow systems. By comparing with experimental observations, the evolution mechanisms of the morphology of Al2O3 ceramic hardening layer are explained. Based on the above results, a relationship among the scanning velocity of plasma stream, dendritic growth rate and the advancing speed of solid/liquid interface is found, and an energy criterion is proposed for predicting the pushing/engulfing transition of ceramic particles by grain growth fronts. (C) 2009 Elsevier B.V. All rights reserved.