Related papers: Computing Grain Boundary 'Phase' Diagrams
Grain boundary (GB) enthalpies in nanocrystalline (NC) $\mathrm {Pd_{90}Au_{10}}$ are studied after preparation, thermal relaxation and plastic deformation. By comparing results from atomistic computer simulations and calorimetry, we show…
A numerical investigation of grain-boundary (GB) grooving by means of the Level Set (LS) method is carried out. GB grooving is emerging as a key element of electromigration drift in polycrystalline microelectronic interconnects, as…
Grain growth simulation is crucial for predicting metallic material microstructure evolution during annealing and resulting final mechanical properties, but traditional partial differential equation-based methods are computationally…
The grain boundary (GB) microstructure influences and is influenced by the development of residual stresses during synthesis of polycrystalline thin films. Recent studies have shown that the frustration between the preferred growth…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
In the ordered phase of the 3D Ising model, minority spin clusters are surrounded by a boundary of dual plaquettes. As the temperature is raised, these spin clusters become more numerous, and it is found that eventually their boundaries…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
Grain Boundaries govern many properties of polycrystalline materials, including the vast majority of engineering materials. Evolutionary algorithm can be applied to predict the grain boundary structures in different systems. However, the…
We study the dynamics and morphology of grain growth with anisotropic energy and mobility of grain boundaries using a generalized phase field model. In contrast to previous studies, both inclination and misorientation of the boundaries are…
Aggregation transitions in disordered mesoscopic systems play an important role in several areas of knowledge, from materials science to biology. The lack of a thermodynamic limit in systems that are intrinsically finite makes the…
We apply the phase field crystal model to study the structure and energy of symmetric tilt grain boundaries of bcc iron in 3D. The parameters for the model are obtained by using a recently developed eight-order fitting scheme [A. Jaatinen…
Coarse-grained models are a core computational tool in theoretical chemistry and biophysics. A judicious choice of a coarse-grained model can yield physical insight by isolating the essential degrees of freedom that dictate the…
Accurate phase equilibria are foundational to alloy design because they encode the underlying thermodynamics governing stability, transformations, and processing windows. However, while the CALculation of Phase Diagrams (CALPHAD) provides a…
The phase transitions in the Bose-Hubbard model are investigated. A single-particle Green's function is calculated in the random phase approximation and the formalism of the Hubbard operators is used. The regions of existence of the…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
Modeling the chemical, electric, and thermal transport as well as phase transitions and the accompanying mesoscale microstructure evolution within a material in an electronic device setting involves the solution of partial differential…
Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. We…
Shear coupling implies that all grain boundary (GB) migration necessarily creates mechanical stresses/strains and is a key component to the evolution of all polycrystalline microstructures. We present MD simulation data and theoretical…
We propose an iterative proposal to estimate critical points for statistical models based on configurations by combing machine-learning tools. Firstly, phase scenarios and preliminary boundaries of phases are obtained by…
In this work we focus on two questions. One, we complement the machinary to calculate geometric phases along adiabatic cycles as follows. The geometric phase is a line integral along an adiabatic cycle, and if the cycle encircles a…