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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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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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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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Collaborative simulation grid: Multiscale quantum-mechanical/classical atomistic simulations on distributed PC clusters in the US and Japan

Collaborative simulation grid: Multiscale quantum-mechanical...

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2002 IEEE/ACM Conference on Supercomputing, SC 2002

作者： Kikuchi, Hideaki Kalia, Rajiv K. Nakano, Aiichiro Vashishta, Priya Iyetomi, Hiroshi Ogata, Shuji Kouno, Takahisa Shimojo, Fuyuki Tsuruta, Kenji Saini, Subhash Computer Science Department Department of Materials Science Department of Physics and Astronomy Department of Biomedical Engineering University of Southern California United States Concurrent Computing Laboratory for Materials Simulations Department of Computer Science Department of Physics and Astronomy Louisiana State University United States Department of Physics Niigata University Japan Department of Applied Sciences Yamaguchi University Japan Faculty of Integrated Arts and Sciences Hiroshima University Japan Department of Electrical and Electronic Engineering Okayama University Japan IT Modeling and Simulation NASA Ames Research Center United States

ISBN: (纸本)076951524X

A multidisciplinary, collaborative simulation has been performed on a Grid of geographically distributed PC clusters. The multiscale simulation approach seamlessly combines i) atomistic simulation based on the molecular dynamics (MD) method and ii) quantum mechanical (QM) calculation based on the density functional theory (DFT), so that accurate but less scalable computations are performed only where they are needed. The multiscale MD/QM simulation code has been Grid-enabled using i) a modular, additive hybridization scheme, ii) multiple QM clustering, and iii) computation/communication overlapping. The Gridified MD/QM simulation code has been used to study environmental effects of water molecules on fracture in silicon. A preliminary run of the code has achieved a parallel efficiency of 94% on 25 PCs distributed over 3 PC clusters in the US and Japan, and a larger test involving 154 processors on 5 distributed PC clusters is in progress. © 2002 IEEE.

关键词： Density functional theory

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Scalable Atomistic simulation Algorithms for materials Research 01

Scalable Atomistic Simulation Algorithms for Materials Resea...

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2001 ACM/IEEE Conference on Supercomputing, SC 2001

作者： Nakano, Aiichiro Kalia, Rajiv K. Vashishta, Priya Campbell, Timothy J. Ogata, Shuji Shimojo, Fuyuki Saini, Subhash Concurrent Computing Laboratory Materials Simulations Biological Computation and Visualization Center Department of Computer Science Department of Physics and Astronomy Louisiana State University United States Logicon Inc. Naval Oceanographic Office Major Shared Resource Center Department of Applied Sciences Yamaguchi University Japan Faculty of Integrated Arts and Sciences Hiroshima University Japan It Modeling and Simulation Nasa Ames Research Center

ISBN: (纸本)158113293X

A suite of scalable atomistic simulation programs has been developed for materials research based on space-time multiresolution algorithms. Design and analysis of parallel algorithms are presented for molecular dynamics (MD) simulations and quantum-mechanical (QM) calculations based on the density functional theory. Performance tests have been carried out on 1,088-processor Cray T3E and 1,280-processor IBM SP3 computers. The linear-scaling algorithms have enabled 6.44-billion-atom MD and 111,000-atom QM calculations on 1,024 SP3 processors with parallel efficiency well over 90%. The production-quality programs also feature wavelet-based computational-space decomposition for adaptive load balancing, spacefilling-curve-based adaptive data compression with user-defined error bound for scalable I/O, and octree-based fast visibility culling for immersive and interactive visualization of massive simulation data. © 2001 ACM.

关键词： Density functional theory

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Multi-Million Atom Molecular-Dynamics simulations of Stresses in Si(111)/Si 3 N 4 Nanopixels

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MRS Online Proceedings Library 2000年第1期592卷 24-29页

作者： Martina E. Bachlechner Andrey Omeltchenko Phillip Walsh Aiichiro Nakano Rajiv K. Kalia Priya Vashishta Ingvar Ebbsjö Anupam Madhukar Concurrent Computing Laboratory for Materials Simulation Department of Physics & Astronomy Department of Computer Science Louisiana State University Baton Rouge USA University of Uppsala Sweden University of Southern California Los Angeles USA

The stress distribution in Si(l1l)/Si3N4(0001) and Si(111)/a-Si3N4 nanopixels are studied using molecular dynamics simulations on parallel computers. Bulk Si is described by the Stillinger-Weber potential and Si3N4 is represented by a combination of two- and three-body interactions that include steric, charge transfer, polarizability and covalent forces. The charge transfer at the interface is extracted from self-consistent electronic structure calculations. The molecular dynamics simulations for Si(l11)/a-Si3N4 nanopixels involve two pixel sizes: 25nm and 54 nm (the systems consist of 3.7 million and 10 million atoms, respectively). In both systems we find stress domains at the interface, which extend into the silicon substrate. The nature of the stress domains is discussed.

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Molecular dynamics simulations of nanoindentation of silicon nitride

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materials Research Society Symposium - Proceedings 1999年 539卷 119-124页

作者： Walsh, Phillip Omeltchenko, Andrey Kikuchi, Hideaki Kalia, Rajiv K. Nakano, Aiichiro Vashishta, Priya Concurrent Computing Laboratory for Materials Simulation Department of Physics and Astronomy Louisiana State University Baton Rouge LA 70803-4001 United States

关键词： Silicon nitride

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simulation of many-electron correlations in a resonant-tunneling diode

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Physical Review B 1991年第11期43卷 9066-9066页

作者： Aiichiro Nakano Priya Vashishta Rajiv K. Kalia Concurrent Computing Laboratory for Materials Simulation and Department of Physics and Astronomy Louisiana State University Baton Rouge Louisiana 70803-4001

We study the tunneling-current characteristics of a double-barrier resonant-tunneling diode connected to an electron reservoir. The dynamics of electrons in the reservoir is treated explicitly in the framework of the time-dependent density-functional theory. It is found that Coulomb correlations give rise to plasmon-assisted tunneling.

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