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Multimillion-atom molecular dynamics simulation of atomic level stresses in Si(111)/Si3N4(0001) nanopixels

Bachlechner, Martina E. and Omeltchenko, Andrey and Nakano, Aiichiro and Kalia, Rajiv K. and Vashishta, Priya and Ebbsjö, Ingvar and Madhukar, Anupam and Messina, Paul (1998) Multimillion-atom molecular dynamics simulation of atomic level stresses in Si(111)/Si3N4(0001) nanopixels. Applied Physics Letters, 72 (16). pp. 1969-1971. ISSN 0003-6951. http://resolver.caltech.edu/CaltechAUTHORS:BACapl98

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Abstract

Ten million atom multiresolution molecular-dynamics simulations are performed on parallel computers to determine atomic-level stress distributions in a 54 nm nanopixel on a 0.1 µm silicon substrate. Effects of surfaces, edges, and lattice mismatch at the Si(111)/Si3N4(0001) interface on the stress distributions are investigated. Stresses are found to be highly inhomogeneous in the nanopixel. The top surface of silicon nitride has a compressive stress of +3 GPa and the stress is tensile, –1 GPa, in silicon below the interface.


Item Type:Article
Additional Information:©1998 American Institute of Physics. (Received 22 December 1997; accepted 18 February 1998) Work supported by the Austrian FWF (J01146-PHY and J01444-PHY), DOE (Grant No. DE-FG05-92ER45477), NSF (Grant No. DMR-9412965), AFOSR (Grant No. F 49620-94-1-0444), USC-LSU MURI (Grant No. F 49620-95-1-0452), ARO (Grant No. DAAH04-96-1-0393), and PRF (Grant No. 31659-AC9). Simulations involving one to two million atoms were performed on the parallel machines in the Concurrent Computing Laboratory for Materials Simulations at LSU. The ten million atom simulations were carried out at the 256-processor HP Exemplar at Caltech. Access to the Exemplar was provided by the National Partnership for Advanced Computational Infrastructure (NPACI) through a cooperative agreement from the National Science Foundation.
Subject Keywords:SILICON; SILICON NITRIDES; STRESSES; MOLECULAR DYNAMICS METHOD; COMPUTERIZED SIMULATION; PARALLEL PROCESSING; INTERFACES; TENSILE PROPERTIES; THIN FILMS; elemental semiconductors; semiconductor-insulator boundaries; interface states
Record Number:CaltechAUTHORS:BACapl98
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:BACapl98
Alternative URL:http://dx.doi.org/10.1063/1.121237
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8937
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:03 Oct 2007
Last Modified:26 Dec 2012 09:43

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