Bridging Atomistic to Continuum Scales – Multiscale Investigation of Self-Assembling Magnetic Dots in Heteroepitaxial Growth Katsuyo Thornton, University.

Slides:

Advertisements

Similar presentations

(105) Stability and evolution of nanostructure surfaces Brown University MRSEC For the first time, we have established a direct connection among surface.

Advertisements

Simulation in Materials Summary Friday, 12/6/2002.

The Effects of Cr Additions on the Morphologies of  ’(L1 2 ) Precipitates David N. Seidman, Northwestern University, DMR The effects of Cr additions.

Bandgap Engineering of UV-Luminescent Nanomaterials Leah Bergman, University of Idaho, DMR CAREER One of the main advantages of a nanomaterial.

Aug 9-10, 2011 Nuclear Energy University Programs Materials: NEAMS Perspective James Peltz, Program Manager, NEAMS Crosscutting Methods and Tools.

MUTAC Review April 6-7, 2009, FNAL, Batavia, IL Mercury Jet Target Simulations Roman Samulyak, Wurigen Bo Applied Mathematics Department, Stony Brook University.

1 Model Hierarchies for Surface Diffusion Martin Burger Johannes Kepler University Linz SFB Numerical-Symbolic-Geometric Scientific Computing Radon Institute.

 Product design optimization Process optimization Reduced experimentation Physical system Process model Product model Product Market need Multiscale Modeling.

Katsuyo Thornton*, R. Edwin García✝, Larry Aagesen*

Electronic structure and mechanism for martensitic transformation in in Co 2 NiGa Shape Memory Alloys. Computational and Experimental Design of Novel CoNiGa.

The superelastic stress-strain response of [100] Co 49 Ni 21 Ga 30 single crystals in tension showing how thermo-mechanical history and microstructure.

Electronic structure and mechanism for martensitic transformation in in Co 2 NiGa Shape Memory Alloys. Computational and Experimental Design of Novel CoNiGa.

MCP 1 L. Zhang and M. T. Lusk Colorado School of Mines T.J. Bartel and E.A. Holm Sandia National Laboratories March 18, 2008 Anisotropic EBSD Nickel data.

Materials World Network: Self-assembled Nanocomposite Magnetoelectric Thin Films Nian Sun, Northeastern University, DMR Intellectual Merit:Fig.

25nm Dilute nitride semiconductors are promising for long-wavelength light-emitters and detectors, high- performance electronic devices, and high efficiency.

Pattern formation induced during strained growth Kenneth R. Elder, Oakland University, DMR When a material solidifies on the surface of another.

Magnetic domain characterization  Lorentz transmission electron microscopy (LTEM) imaging techniques are used to image the magnetic domain structure of.

Mechanisms of Droplet Formation and Bi Incorporation during Molecular Beam Epitaxy of GaAsBi Rachel S. Goldman, University of Michigan Ann Arbor, DMR

Stochastic lattice models for predator-prey coexistence and host-pathogen competition Uwe C. Täuber, Virginia Tech, DMR Research: The classical.

Thermal Stabilization and Mechanical Properties of nc Fe-Ni-Cr Alloys Ronald O. Scattergood, North Carolina State University, DMR A study was completed.

CAREER: The Stability and Influence of Metastable Retained Austenite During Fatigue of Advanced Steel Alloys Kip Findley, Colorado School of Mines, DMR.

Strong, Ductile and Low-Field Magnetostrictive Alloys Based on Fe-Ga PI: Sivaraman Guruswamy, University of Utah MET DMR Award # Technical and.

Magnetization divided by magnetic field vs. temperature T for SmFe 2 Zn 20, SmCo 2 Zn 20, SmRu 2 Zn 20, SmNi 2 Cd 20, and SmPd 2 Cd 20. Inset: low temperature.

CAREER: Magnetization Dynamics and Damping in Magnetic Nanostructures Tim Mewes, University of Alabama Tuscaloosa, DMR This Faculty Early CAREER.

Identifying the Dominant Interstitial Complex in GaAsN Alloys The concentration and local atomic environment of solute atoms determine the electronic properties.

Bridging Atomistic to Continuum Scales – Multiscale Investigation of Self-Assembling Magnetic Dots Katsuyo Thornton (University of Michigan Ann Arbor)

Brookhaven Science Associates U.S. Department of Energy MUTAC Review April , 2004, LBNL Target Simulation Roman Samulyak, in collaboration with.

Brookhaven Science Associates U.S. Department of Energy MUTAC Review January 14-15, 2003, FNAL Target Simulations Roman Samulyak Center for Data Intensive.

Thermodynamics and Kinetics of Phase Transformations in Complex Non-Equilibrium Systems Origin of 3D Chessboard Structures: Theory and Modeling Armen G.

R=0.7 R=0.5 R=0.1 The goal of the project is to build and integrate fundamental and applied knowledge of materials science and fracture mechanics for design,

Organic conductors and superconductors go nano Eun Sang Choi, Florida State University, DMR [1] D. de Caro et al., Four Molecular Superconductors.

Materials Process Design and Control Laboratory Finite Element Modeling of the Deformation of 3D Polycrystals Including the Effect of Grain Size Wei Li.

Friction Laws for Dry Nanoscale Contacts Izabela Szlufarska (University of Wisconsin - Madison) DMR How does friction force depend on applied load.

Multiscale modeling of materials or the importance of multidisciplinary dialogue Rémi Dingreville NYU-Poly Research Showcase Collaborative Opportunities.

K.R. Roos, F. Meyer zu Heringdorf, et al. J. Phys: Cond. Mat. 17 (2005) S1407 Diffusion Made Visible DMR James H. Craig, Jr. Kelly R. Roos The.

1 Modeling and Simulation International Technology Roadmap for Semiconductors, 2004 Update Ashwini Ujjinamatada Course: CMPE 640 Date: December 05, 2005.

High Anisotropy Magnetic Nanoparticles and Nanocomposites G.C Hadjipanayis, University of Delaware Tel: (302) NSF MET DMR

A Web Laboratory for Visual Interactive Simulation of Epitaxial Growth Feng Liu University of Utah Recently, we have developed a prototype of web laboratory.

CRYSTALLOGRAPHIC TEXTURES INDUCED BY DRY SLIDING WEAR IN METALS Pascal Bellon, University of Illinois at Urbana-Champaign, DMR Intellectual Merit.

100nm c d a b Figure 2. Island shapes (AFM phase images) for different metal-species/Si-orientation combinations: (a) Au/Si(001), (b) Au/Si(111), (c) Sn/Si(110),

Identifying Critical Interfaces In Fuel Cell Electrodes Scott Barnett & Peter Voorhees, Northwestern University, DMR Katsuyo Thornton, Univ Michigan,

Fiber-Optic Optofluidic Platform for in-situ Process Monitoring of Layer-by-Layer Assembled Functional Polyelectrolyte Thin Films Henry H. Du, Stevens.

Anomalous correlated electron phenomena in Yb 2 Fe 12 P 7 M. Brian Maple, University of California-San Diego, DMR Temperature – magnetic field.

LA-SiGMA A LONI Institute Project Goals, Purpose, Status.

Javier Junquera Introduction to atomistic simulation methods in condensed matter Alberto García Pablo Ordejón.

CAREER: Microstructure & Size Effects on Metal Plasticity at Limited Length Scale Frederic Sansoz, University of Vermont, DMR Animated snapshots.

Summer School for Integrated Computational Materials Education 2015 Computational Thermodynamics Module Review Katsuyo Thornton, 1 Paul Mason, 2 Larry.

Modeling of Surface Roughening M. Andersen, S. Sharafat, N. Ghoniem HAPL Surface-Thermomechanics in W and Sic Armor UCLA Workshop May 16 th 2006.

Exploiting geometry to generate anisotropic interactions at the nanoscale and self-assembly of living clusters Angelo Cacciuto, Columbia University, DMR.

From Local Moment to Mixed-Valence Regime in Ce 1−x Yb x CoIn 5 alloys Carmen Almasan, Kent State University, DMR Ce 1−x Yb x CoIn 5 alloys have.

Spin-orbital effects in frustrated antiferromagnets Oleg A. Starykh, University of Utah, DMR Electron spin resonance (ESR) measures absorption.

ComPASS Summary, Budgets & Discussion Panagiotis Spentzouris, Fermilab ComPASS PI.

Phase Field Microelasticity (PFM) theory and model is developed for most general problem of elasticity of arbitrary anisotropic, structurally and elastically.

Magnetic Moments in Amorphous Semiconductors Frances Hellman, University of California, Berkeley, DMR This project looks at the effect of magnetic.

Structure–Composition-Magnetostriction Correlations in Strong and Ductile Fe-Based Alloys with Large Low-Field Magnetostriction Structure–Composition-Magnetostriction.

Kinetics of Structural Transformations in Metal and Ceramic Systems Microstructure in Decomposition of Metastable Ceramic Materials Armen G Khachaturyan,

The overall goal of the project is to build and integrate knowledge of materials science and fracture mechanics to aid in the optimization of existing.

GOALI: Optical properties and visual appearance of naturally oxidized and anodized aluminum surfaces Sergey N. Rashkeev, Vanderbilt University, DMR

NIRT: Semiconductor nanostructures and photonic crystal microcavities for quantum information processing at terahertz frequencies M. S. Sherwin and P.

Direct Imaging of Aligned Neurofilament Networks Assembled in Microchannels Neurofilaments (NFs) are major constituents of axons and dendrites of vertebrate.

SIMULATION OF THE GROWTH OF A HETEROEPITAXIAL FILM ON A (111) ORIENTED SUBSTRATE.

Role of Grain Boundary Character on Dynamic Recrystallization Megan E. Frary, Boise State University, DMR Dynamic recrystallization occurs when.

First-Principles Based Prediction of High-Temperature Defect Chemistry and Conductivity of TiO 2 Elizabeth C. Dickey, Pennsylvania State Univ University.

CRYSTALLOGRAPHIC TEXTURES INDUCED BY DRY SLIDING WEAR IN METALS Pascal Bellon, University of Illinois at Illinois at Urbana-Champaign, DMR Intellectual.

National Science Foundation Epitaxial VO 2 /TiO 2 heterostructure Integrated with Sapphire and Si(100) Substrates for multifunctional applications Jagdish.

Ion Transport in Beta-Gallia Rutile Intergrowths Doreen Edwards, Alfred University, DMR Beta-gallia-rutile (BGR) intergrowths possess 1-D tunnels.

Katsuyo Thornton1, R. Edwin García2, Larry Aagesen3

Kinetic Monte Carlo Simulation of Epitaxial Growth

Multiscale Modeling and Simulation of Nanoengineering:

Katsuyo Thornton,1 Paul Mason,2 Larry Aagesen3

Presentation transcript:

Bridging Atomistic to Continuum Scales – Multiscale Investigation of Self-Assembling Magnetic Dots in Heteroepitaxial Growth Katsuyo Thornton, University of Michigan, DMR Funded as a part of the NSF-EC Cooperative Activity in Computational Materials Research program, this grant aims to advance multiscale computational materials science through development of a suite of tools for modeling directed self-assembly of nanoscale magnetic dots. The grant is enabling extensive collaboration of researchers from the US and the EU, including M. Asta (UC Davis), J.S. Lowengrub (UC Irvine), P.W. Voorhees (Northwestern), A. Voigt (CAESAR, Germany), T. Ala-Nissilä (HUT, Finland), O. Fruchart (CNRS, France), M. Kotrla (ASCR, Czech Republic) and the PI, to achieve this goal. The ongoing collaboration includes first-principles calculations of materials parameters, Monte Carlo calculations for stability of alloy structures in the presence of surfaces, kinetic Monte Carlo simulations of surface nanostructure self-assembly, step-flow dynamics, and continuum-level simulations of heteroepitaxy, as well as simulation- guided experiments and numerical method development. Adaptive mesh refinement algorithm developed and implemented in 2D/3D multigrid simulation code Experimental image of W/Mo/Al 2 O 3 (left) and simulation result (right) of island formation. Phase-field crystal simulation of island growth

Bridging Atomistic to Continuum Scales – Multiscale Investigation of Self-Assembling Magnetic Dots in Heteroepitaxial Growth Katsuyo Thornton, University of Michigan, DMR A major challenge in modeling microstructural evolution is bridging atomistic and continuum length and time scales. The phase-field crystal (PFC) method developed recently has emerged as a powerful continuum simulation tool enabling simulations on a much larger time scale than atomistic simulations. The nature of the periodic density field of crystal in the PFC model gives rise to the elastic effects, dislocation dynamics and anisotropy due to crystallographic orientations. The PFC method has been shown to capture realistic aspects of elastic and plastic properties of solids and the anisotropy of interfacial free energies of solid-liquid systems. We developed a modified phase-field crystal approach to simulate epitaxial growth in which the vapor phase is introduced by an additional phase field. This methodology extends the original phase-field crystal model for solid/liquid systems, and can be used to simulate vapor-liquid-solid systems. This model is used to investigate step flow dynamics, island formation and growth, and the effects of stress generated by a lattice misfit between the film and substrate on the dynamics of film growth. This work results from a close collaboration between Voorhees (co-PI), Thornton (PI), Ala-Nissilä (EU co-PI), and Elder (external collaborator). Phase-field crystal simulation of island formation during epitaxial growth. Phase-field crystal simulation of step flow dynamics.

Bridging Atomistic to Continuum Scales – Multiscale Investigation of Self-Assembling Magnetic Dots in Heteroepitaxial Growth Katsuyo Thornton, University of Michigan, DMR Education, Training, and Outreach Training: The grant supports three graduate students and three postdoctoral fellows (of whom two are female) across four institutions in pursuing education and training in interdisciplinary science and technology. The PI also hosted a high school student and an undergraduate, one of whom is female, to provide them with research experience. High School: The funding enabled a four-week course taught as a part of the California State Summer School for Mathematics and Science (COSMOS). Modules for teaching crystal growth to youngsters were developed using Mathematica, Matlab, and other computational tools. Elementary School: The PI and her students have contributed to several local outreach activities. For example, they held two display stations at the Science Safari at the Ann Arbor Hands-On Museum, where the PI and three female group members reached over 150 Girl Scouts interested in learning about materials, including magnetic materials. Top: One of the handouts used at Science Safari. Bottom: Thornton with the COSMOS high school students.