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Molecular Dynamics simulations of Nanoindentation of Silicon Nitride

MRS Online Proceedings Library 2011年第1期539卷 119-124页

作者： Phillip Walsh Andrey Omeltchenko Hideaki Kikuchi Rajiv K. Kalia Aiichiro Nakano Priya Vashishta Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy and Department of Computer Science Louisiana State University Baton Rouge USA

This is a report of work in progress on 10 million atom Molecular Dynamics (MD) simulations of nanoindentation of crystalline and amorphous silicon nitride (Si3N4). Nanoindentation is used to determine mechanical properties of extremely thin films such as hardness and elastic moduli. We report load-displacement curves for several Si3N4 configurations using an idealized non-deformable indenter and analyze the local stress distributions in the vicinity of the indenter tip. Preliminary results for surface adhesion using Si3N4 for both tip and substrate are also reported.

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Fracture in Silicon Nitride and Alumina thin Films: a Molecular Dynamics Study

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MRS Online Proceedings Library 2011年第1期446卷 163-168页

作者： Timothy J. Campbell Aiichiro Nakano Andrey Omeltchenko Rajiv K. Kalia Priya Vashishta Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy Department of Computer Science Louisiana State University Baton Rouge USA

Fracture in thin films of silicon nitride and alumina is investigated with large-scale multiresolution molecular-dynamics (MD) simulations on parallel computers. The simulations for alumina include dynamic charge transfer effects based on electronegativity equalization. Results for structural and dynamic correlations and the effects of temperature and orientation of film on fracture dynamics and morphology of fracture surfaces are presented.

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Dynamics and Morphology of Cracks in Silicon Nitride Films: A Molecular Dynamics Study on Parallel Computers

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MRS Online Proceedings Library 2011年第1期409卷 11-22页

作者： Aiichiro Nakano Rajiv K. Kalia Priya Vashishta Concurrent Computing Laboratory for Materials Simulations Department of Computer Science Department of Physics and Astronomy Louisiana State University Baton Rouge USA

Multiresolution molecular dynamics approach on parallel computers has been used to investigate fracture in ceramic materials. In microporous silica, critical behavior at fracture is analyzed in terms of pore percolation and kinetic roughening of fracture surfaces. Crack propagation in amorphous silicon nitride films is investigated, and a correlation between the speed of crack propagation and the morphology of fracture surfaces is observed. In crystalline silicon nitride films, temperature-assisted void formation in front of a crack tip slows down crack propagation.

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Dynamic Fracture Mechanisms in Nanostructured and Amorphous Silica Glasses Million-Atom Molecular Dynamics simulations

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MRS Online Proceedings Library 2011年第1期703卷 1-6页

作者： Laurent Van Brutzel Cindy L. Rountree Rajiv K. Kalia Aiichiro Nakano Priya Vashishta Concurrent Computing Laboratory for Materials Simulations Biological Computation and Visualization Center Department of Physics and Astronomy Department of Computer Science Louisiana State University Baton Rouge Louisiana USA

Parallel molecular dynamics simulations are performed to investigate dynamic fracture in bulk and nanostructured silica glasses at room temperature and 1000 K. In bulk silica the crack front develops multiple branches and nanoscale pores open up ahead of the crack tip. Pores coalesce and then they merge with the advancing crack-front to cause cleavage fracture. The calculated fracture toughness is in good agreement with experiments. In nanostrucutred silica the crack-front meanders along intercluster boundaries, merging with nanoscale pores in these regions to cause intergranular fracture. The failure strain in nanostructured silica is significantly larger than in the bulk systems.

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Molecular Dynamics Study Of Si/Si 3 N 4 Interface

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MRS Online Proceedings Library 2011年第1期446卷 157-162页

作者： Martina E. Bachlechner Ingvar Ebbsjö Rajiv K. Kalia Priya Vashishta Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy Department of Computer Science Louisiana State University Baton Rouge USA The Studsvik Neutron Research Laboratory University of Uppsala Nyköping Sweden

Structural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

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Coupling of Length Scales: Hybrid Molecular Dynamics and Finite Element Approach for Multiscale Nanodevice simulations

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MRS Online Proceedings Library 2011年第1期653卷 1-6页

作者： Elefterios Lidorikis Martina E. Bachlechner Rajiv K. Kalia George Z. Voyiadjis Aiichiro Nakano Priya Vashishta Concurrent Computing Laboratory for Materials Simulations and Biological Computation & Visualization Center Department of Physics & Astronomy and Department of Computer Science Louisiana State University Baton Rouge USA Advanced Computational Solid Mechanics Laboratory Department of Civil and Environmental Engineering Louisiana State University Baton Rouge USA

A hybrid molecular-dynamics/finite-element simulation scheme is applied to describe multiscale phenomena in nanodevices. The quality of both static and dynamic coupling between atomistic and continuum regions is studied. The hybrid scheme is used for the Si/Si3N4 interface problem (static coupling), and for the projectile impact on Si problem (dynamic coupling). Excellent agreement is found between hybrid and full molecular dynamics simulation results in the static case, and no wave reflections are found at the atomistic/continuum hand-shake in the dynamic case. The hybrid scheme is thus validated a powerful and cost effective method for performing multiscale simulations of nanodevices.

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Fracture in glass via molecular dynamics simulations and atomic force microscopy experiments

Physics and Chemistry of Glasses: European Journal of Glass ...

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physics and Chemistry of Glasses: European Journal of Glass Science and Technology Part B 2010年第2期51卷 127-132页

作者： Rountree, C.L. Bonamy, D. Dalmas, D. Prades, S. Kalia, R.K. Guillot, C. Bouchaud, E. CEA IRAMIS SPCSI Groupe Fracture and Systèmes Complexes F-91191 Gif sur Yvette France Concurrent Computing Laboratory for Materials Simulations Louisiana State University Baton Rouge LA 70803-4001 United States Collaboratory for Advanced Computing and Simulations Department of Material Science and Engineering Physics and Astronomy United States Computer Science and Biomedical Engineering University of Southern California Los Angeles CA 90089-0242 United States Glass Surface and Interface Unite Mixte CNRS/Saint-Gobain F-93303 Aubervilliers Cedex France CEA IRAMIS SPEC Groupe Instabilités et Turbulence F-91191 Gif sur Yvette France

Through a joint molecular dynamics (MD) simulation of dynamic fracture and atomic force microscopy (AFM) study of stress corrosion fracture, we provide evidence for a unified scenario of damage spreading in pure amorphous silica (a-SiO2). Over the whole range of velocities, the crack progresses through the growth and coalescence of nanoscale damage cavities. The cavitation process is shown to set the process zone size. Both cavity size and the process zone size variations with respect to crack velocity are presented and discussed.

关键词： Atomic force microscopy

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Scalability of a low-cost multi-Teraflop Linux cluster for high-end classical atomistic and quantum mechanical simulations

Scalability of a low-cost multi-Teraflop Linux cluster for h...

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International Parallel and Distributed Processing Symposium, IPDPS 2003

作者： Kikuchi, Hideaki Kalia, Rajiv K. Nakano, Aiichiro Vashishta, Priya Shimojo, Fuyuki Saini, Subhash Collaboratory for Multiscale Simulations Department of Computer Science Department of Physics and Astronomy Department of Materials Science Department of Biomedical Engineering University of Southern California Los AngelesCA90089 United States Concurrent Computing Laboratory for Materials Simulations Biological Computation and Visualization Center Department of Computer Science Department of Physics and Astronomy Louisiana State University Baton RougeLA70803 United States Faculty of Integrated Arts and Sciences Hiroshima University Higashi-Hiroshima739-8521 Japan IT Modeling and Simulation NASA Ames Research Center Moffett FieldCA94035 United States

ISBN: (纸本)0769519261

Scalability of a low-cost, Intel Xeon-based, multi-Teraflop Linux cluster is tested for two high-end scientific applications: Classical atomistic simulation based on the molecular dynamics method and quantum mechanical calculation based on the density functional theory. These scalable parallel applications use spacetime multiresolution algorithms and feature computational-space decomposition, wavelet-based adaptive load balancing, and spacefilling-curve-based data compression for scalable I/O. Comparative performance tests are performed on a 1024-processor Linux cluster and a conventional higher-end parallel supercomputer, 1184-processor IBM SP4. The results show that the performance of the Linux cluster is comparable to that of the SP4. We also study various effects, such as the sharing of memory and L2 cache among processors, on the performance. © 2003 IEEE.

关键词： Scalability

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High-end classical-quantum atomistic simulations of fracture

High-end classical-quantum atomistic simulations of fracture

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Users Group Conference

作者： R.K. Kalia A. Nakano Priya Vashishta C.L. Rountree Collaboratory for Advanced Computing and Simulations Department of Materials Science & Engineering Department of Physics & Astronomy Department of Computer Science University of Southern California Los Angeles CA USA Concurrent Computing Laboratory for Materials Simulations Louisiana State University Baton Rouge LA USA

To achieve performance portability and adaptivity on DoD's high-end computing platforms as well as on a Grid of distributed computing resources, we are developing a virtualization-aware application framework based on data locality principles and a computational-space decomposition scheme. We have Grid-enabled multiscale materials simulations, which seamlessly integrate atomistic simulation based on the molecular dynamics (MD) method and quantum mechanical (QM) calculation based on the density functional theory. Multiscale MD/QM simulations are performed to study environmental effects of water molecules on fracture in silicon. Atomistic aspects of dynamic fracture in amorphous silica are investigated with MD simulations involving 113 million atoms.

关键词： Computational modeling Distributed computing Grid computing High performance computing Application virtualization Resource virtualization Platform virtualization Quantum mechanics Density functional theory Silicon

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Scalability of a low-cost multi-Teraflop Linux cluster for high-end classical atomistic and quantum mechanical simulations

Scalability of a low-cost multi-Teraflop Linux cluster for h...

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International Symposium on Parallel and Distributed Processing (IPDPS)

作者： H. Kikuchi R.K. Kalia A. Nakano P. Vashishta F. Shimojo S. Saini Concurrent Computing Laboratory for Materials Simulations Biological Computation and Visualization Center Department of Computer Science Department of Physics & Astronomy Louisiana State University Baton Rouge LA USA Collaboratory for Multiscale Simulations Department of Computer Science Department of Physics & Astronomy Department of Materials Science Department of Biomedical Engineering University of Southern California Los Angeles CA USA Faculty of Integrated Arts and Sciences Hiroshima University Higashi Hiroshima Japan IT Modeling and Simulation NASA Ames Research Center Moffett Field CA USA

关键词： Scalability Linux Quantum mechanics Computational modeling Testing Density functional theory Clustering algorithms concurrent computing High performance computing Load management

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