Atomistic methods for the simulation of evolving surfaces

Gosálvez, Miguel A.; Xing, Yan; Sato, Kazuo; Nieminen, Risto M.

doi:10.1088/0960-1317/18/5/055029

Cited by 34 publications

(60 citation statements)

References 51 publications

(105 reference statements)

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“…Its applications cover different topics: e.g., erosion [1], crystal growth [2], surface modification by plasmas [3,4], cell and macromolecule interactions [5], and so on. The KMC method simulates the kinetics by a stochastic sequence of elementary events (e.g., displacement, chemical reaction, bond formation, dissolution, etc.)…”

Section: Introductionmentioning

confidence: 99%

Kinetic Monte Carlo simulations for transient thermal fields: Computational methodology and application to the submicrosecond laser processes in implanted silicon

et al. 2012

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Pulsed laser irradiation of damaged solids promotes ultrafast nonequilibrium kinetics, on the submicrosecond scale, leading to microscopic modifications of the material state. Reliable theoretical predictions of this evolution can be achieved only by simulating particle interactions in the presence of large and transient gradients of the thermal field. We propose a kinetic Monte Carlo (KMC) method for the simulation of damaged systems in the extremely far-from-equilibrium conditions caused by the laser irradiation. The reference systems are nonideal crystals containing point defect excesses, an order of magnitude larger than the equilibrium density, due to a preirradiation ion implantation process. The thermal and, eventual, melting problem is solved within the phase-field methodology, and the numerical solutions for the space-and time-dependent thermal field were then dynamically coupled to the KMC code. The formalism, implementation, and related tests of our computational code are discussed in detail.As an application example we analyze the evolution of the defect system caused by P ion implantation in Si under nanosecond pulsed irradiation. The simulation results suggest a significant annihilation of the implantation damage which can be well controlled by the laser fluence.

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Section: Introductionmentioning

confidence: 99%

Kinetic Monte Carlo simulations for transient thermal fields: Computational methodology and application to the submicrosecond laser processes in implanted silicon

et al. 2012

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“…El espacio definido por elárbol octal puede ser ampliado en cualquier momento simplemente incluyendo el nodo raíz actual como un hijo de un nuevo nodo que abarca un volumen mayor. El ACC es un caso concreto de superficie dinámica donde la implementación delárbol octal supuso un ahorro significativo de memoria utilizada [149,154].…”

Section: 11árboles Octales Para El Almacenamiento Del Accunclassified

“…Una celda unidad ortorrómbica es una celda cúbica reescalada en las tres direcciones en la cual todos susángulos son rectos. La metodología para obtener una celda ortorrómbica para las simulaciones de ACCs ha sido estudiada previamente [154]. El tamaño y la forma de la celda unidad depende de la orientación de la superficie formada por el cristal de silicio, siendo 4átomos de silicio la celda más pequeña (superficie tipo (100)), hasta miles deátomos (1432 atomos para superficie (977)).…”

Section: 11árboles Octales Para El Almacenamiento Del Accunclassified

“…Este hecho ha forzado el uso de implementaciones aproximadas para realizar simulaciones con tiempos computacionales razonables [154]. El presente capítulo intenta corregir esta situación presentando una reformulación del ACC completamente equivalente del modelo exacto que reduce de forma significativa el coste computacional, permitiendo realizar simulaciones con el modelo ACC sin reducción de precisión en tiempos razonables.…”

Section: Conclusionesunclassified

“…Este método es denominado ACC de Paso de Tiempo Costante (CTS-CCA, del ingles Constant Time Step Continuous Cellular Automata). A pesar de que esta implementación reduce el coste computacional de la simulación, también introduce errores debido a dos efectos [154]:…”

Section: Implementaciónes Exacta Y Aproximada Del Accunclassified

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Estudio, Modelado e Implementación Paralela de Sistemas Celulares Utilizados en Microfabricación

Jódar¹

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The main topic of this thesis is the modeling of dynamic systems by Cellular Automata (CA). CA can model a system by defining a set of microscopic rules in order to obtain an adequate macroscopic behavior. One of the main fields where this methodology has been applied (and which is other of the main topics of this thesis) is the modeling of Anisotropic Wet Etching (AWE): a chemical process which allows the creation of three-dimensional silicon microstructures. This feature has made AWE to become an important microfabrication technique.AWE is used for the micromachining of Micro-Electro-Mechanical Systems (MEMS). MEMS consists of the integration of mechanical elements, sensors, actuators and electronics on a common silicon substrate through microfabrication techniques. MEMS have great influence in the industry as devices manufactured by this technology are used intensively in various fields such as automotive security systems, motion sensors in consumer electronics or injectors in printing systems.AWE is a complex process and the final result depends largely on various process parameters like the etchant type, process temperature or etch time. The usage of a simulator before performing experiments could result in a great reduction of design time and material utilization.Existing AWE simulators based on CA have several limitations: very long simulation times due to high computational requirements of the CA, the small set of existing calibrations and the inability to simulate new etchants such as TMAH+Triton. The resolution of these limitations is 11 addressed in various chapters of the thesis. In detail, this thesis makes the following contributions:Analysis of the modeling technique based on CA, using as a case of study the equalization of a gamma ray detector based on a continuous scintillator crystal. The implementation of CA on FPGAs for accelerating CA-based simulations is also evaluated.Acceleration of the latest models of CA used in AWE simulations by using graphics processing units (GPUs).Definition of a new calibration methodology for AWE-CA based on evolutionary algorithms and its application to a wide range of AWEbased etchants such as KOH, TMAH, KOH+IPA and TMAH+Triton.Redefining the AWE-CA model in order to eliminate inherent errors in current implementations, based in constant time steps.This thesis provides solutions to the issues pointed out by defining new methodologies and proving their correctness with tests and comparisons with experimental data.

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Modeling of laser annealing

Fisicaro

Magna

2013

J Comput Electron

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Atomistic methods for the simulation of evolving surfaces

Cited by 34 publications

References 51 publications

Kinetic Monte Carlo simulations for transient thermal fields: Computational methodology and application to the submicrosecond laser processes in implanted silicon

Kinetic Monte Carlo simulations for transient thermal fields: Computational methodology and application to the submicrosecond laser processes in implanted silicon

Estudio, Modelado e Implementación Paralela de Sistemas Celulares Utilizados en Microfabricación

Modeling of laser annealing

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