Kinetic Monte Carlo Simulation Studies of 1D Crystal Growth
Kinetic Monte Carlo Simulation Studies of 1D Crystal Growth

Author: Ramakrishna Mulpuri

Publisher:

Published: 2006

Total Pages: 150

ISBN-13:

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The one-dimensional crystals known as "nanowires" are fast becoming as the building blocks for nanoscale science and technology. However, the progress in nanowire based applications has been limited due to lack of know-how to synthesize nanowires in a reproducible and controllable manner in terms of both size and growth direction. So, in this work, we modeled the nanowire growth process by modifying the existing kinetic MC scheme appropriately for 1-D crystal growth. Also, the algorithm has been modified to run efficiently for simulating the growth of large size nanowires and accomplish each simulation in realistic time scales. We developed the simulation package using C++ while implementing several strategies for reducing the time required for computations and modularizing the overall package for simulating generic crystal systems. The exponentially and linearly time taking tasks in previous simulations are now performed in constant time reducing the computation time drastically. The simulation package also allows users to analyze the resulting nanowires for their growth direction and faceting using an open source routine (Rasmol).

A Kinetic Monte Carlo Simulation of Submonolayer Crystal Growth
A Kinetic Monte Carlo Simulation of Submonolayer Crystal Growth

Author: Pushpa Raj Pudasaini

Publisher: LAP Lambert Academic Publishing

Published: 2011-08-01

Total Pages: 100

ISBN-13: 9783845417271

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The physics of surface and interface is an increasingly important area in the field of condensed matter physics. This book provides a comprehensive introduction to the kinetic Monte Carlo simulation for the submonolayer crystal growth phenomenon. The growth from vapor is studied under the condition meet in molecular beam epitaxy (MBE). It describes the basic physical processes, such as atomic process during growth, formulation of growth models, and surface diffusion and nucleation theory. It covers the effect of small-cluster mobility and adatom detachment on the island formation during the submonolayer epitaxial growth of the thin films deposition under the various conditions. This book may be useful for the undergraduates, graduate students and researchers in the field of surface and interface physics.

Handbook of Crystal Growth
Handbook of Crystal Growth

Author: Tatau Nishinaga

Publisher: Elsevier

Published: 2014-11-04

Total Pages: 1216

ISBN-13: 0444593764

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Volume IAHandbook of Crystal Growth, 2nd Edition (Fundamentals: Thermodynamics and Kinetics) Volume IA addresses the present status of crystal growth science, and provides scientific tools for the following volumes: Volume II (Bulk Crystal Growth) and III (Thin Film Growth and Epitaxy). Volume IA highlights thermodynamics and kinetics. After historical introduction of the crystal growth, phase equilibria, defect thermodynamics, stoichiometry, and shape of crystal and structure of melt are described. Then, the most fundamental and basic aspects of crystal growth are presented, along with the theories of nucleation and growth kinetics. In addition, the simulations of crystal growth by Monte Carlo, ab initio-based approach and colloidal assembly are thoroughly investigated. Volume IBHandbook of Crystal Growth, 2nd Edition (Fundamentals: Transport and Stability) Volume IB discusses pattern formation, a typical problem in crystal growth. In addition, an introduction to morphological stability is given and the phase-field model is explained with comparison to experiments. The field of nanocrystal growth is rapidly expanding and here the growth from vapor is presented as an example. For the advancement of life science, the crystal growth of protein and other biological molecules is indispensable and biological crystallization in nature gives many hints for their crystal growth. Another subject discussed is pharmaceutical crystal growth. To understand the crystal growth, in situ observation is extremely powerful. The observation techniques are demonstrated. Volume IA Explores phase equilibria, defect thermodynamics of Si, stoichiometry of oxides and atomistic structure of melt and alloys Explains basic ideas to understand crystal growth, equilibrium shape of crystal, rough-smooth transition of step and surface, nucleation and growth mechanisms Focuses on simulation of crystal growth by classical Monte Carlo, ab-initio based quantum mechanical approach, kinetic Monte Carlo and phase field model. Controlled colloidal assembly is presented as an experimental model for crystal growth. Volume IIB Describes morphological stability theory and phase-field model and comparison to experiments of dendritic growth Presents nanocrystal growth in vapor as well as protein crystal growth and biological crystallization Interprets mass production of pharmaceutical crystals to be understood as ordinary crystal growth and explains crystallization of chiral molecules Demonstrates in situ observation of crystal growth in vapor, solution and melt on the ground and in space

Kinetic Monte Carlo Models for Crystal Defects
Kinetic Monte Carlo Models for Crystal Defects

Author: Kyle Louis Golenbiewski

Publisher:

Published: 2016

Total Pages: 71

ISBN-13:

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Kinetic Monte Carlo algorithms have become an increasingly popular means to simulate stochastic processes since their inception in the 1960's. One area of particular interest is their use in simulations of crystal growth and evolution in which atoms are deposited on, or hop between, predefined lattice locations with rates depending on a crystal's conguration. Two such applications are heteroepitaxial thin films and grain boundary migration. Heteroepitaxial growth involves depositing one material onto another with a different lattice spacing. This misfit leads to long-range elastic stresses that affect the behavior of the film. Grain boundary migration, on the other hand, describes how the interface between oriented crystals evolves under a driving force. In ideal grain growth, migration is driven by curvature of the grain boundaries in which the boundaries move towards their center of curvature. This results in a reduction of the total grain boundary surface area of the system, and therefore the total energy of the system. We consider both applications here. Specically, we extend the analysis of an Energy Localization Approximation applied to Kinetic Monte Carlo simulations of two-dimensional film growth to a three-dimensional setting. We also propose a Kinetic Monte Carlo model for grain boundary migration in the case of arbitrarily oriented face-centered cubic crystals.

Microscopic Theory of Crystal Growth
Microscopic Theory of Crystal Growth

Author: Hubert Pfeiffer

Publisher: Walter de Gruyter GmbH & Co KG

Published: 1989-12-31

Total Pages: 404

ISBN-13: 3112720350

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