In this chapter, the analytical embedded atom method and calculating Gibbs free energy method are introduced briefly. Combining these methods with molecular dynamic and Monte Carlo techniques, thermodynamics of nano-silver and alloy particles have been studied systematically. For silver nanoparticles, calculations for melting temperature, molar heat of fusion, molar entropy of fusion, and tempe...

Simulation is becoming an increasingly important tool, not only in materials science in a general way, but in the study of grain growth in particular. Here we exhibit a consistent variational approach to the mesoscale simulation of large systems of grain boundaries subject to Mullins Equation of curvature driven growth. Simulations must be accurate and at a scale large enough to have statistica...

Three-dimensional simulations of grain growth in thin films containing finely dispersed second-phase particles were performed using a phase field model. The simulations show that although the growth behavior of the columnar grain structures in thin films is essentially two-dimensional, the interaction between the particles and the grain boundaries is three-dimensional. Grain boundaries can ther...

Microstructure evolution in thin Cu films during room temperature self-annealing is investigated by means of a mesoscale level set model. The model is formulated such that the relative, or collective, influence of anisotropic grain boundary energy, mobility and heterogeneously distributed stored energy can be investigated. Density functional theory (DFT) calculations are performed in the presen...

Multilayers of Ni-2lAl and Ni-ZOCr-1OAl were subjected to ion beam mixing using 350 keV Ni+ ions and/or thermal annealing at 440 o C to study the development of grain growth and phase morphology. Two film thicknesses of Ni-21 Al (60 and 120 nm) were investigated. Both thermal annealing and irradiation resulted in grain growth in the Ni-21Al samples. Grain size increased by a factor of 7 after i...

[1] Lithospheric shear localization, as occurs in the formation of tectonic plate boundaries, is often associated with diminished grain size (e.g., mylonites). Grain size reduction is typically attributed to dynamic recrystallization; however, theoretical models of shear localization arising from this hypothesis are problematic because (1) they require the simultaneous action of two creep mecha...

Zn deficiency is a widespread problem in rice (Oryza sativa L.) grown under flooded conditions, limiting growth and grain Zn accumulation. Genotypes with Zn deficiency tolerance or high grain Zn have been identified in breeding programmes, but little is known about the physiological mechanisms conferring these traits. A protocol was developed for growing rice to maturity in agar nutrient soluti...

The mechanisms of stress-assisted grain growth are explored using molecular dynamics simulations of nanoindentation in nanocrystalline Ni and Ni-1 at.% P as a function of grain size and deformation temperature. Grain coalescence is primarily confined to the high stress region beneath the simulated indentation zone in nanocrystalline Ni with a grain size of 3 nm. Grain orientation and atomic dis...